N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone

C115H137N25O10 — CID 158733986

IUPACN-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.Cc1ccc(N)cc1[N+](=O)[O-].Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1N.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[N+](=O)[O-].[H]/N=C(\N)Cc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C
InChIInChI=1S/C29H31N7O.C22H29N5O.C20H24N4O3.C20H26N4O.C10H12N2O.C7H8N2O2.C7H7NO/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-16-3-8-20(13-19(16)14-21(23)24)25-22(28)18-6-4-17(5-7-18)15-27-11-9-26(2)10-12-27;1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23;1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(8)4-7(5)9(10)11;1-6(9)7-3-2-4-8-5-7/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-8,13H,9-12,14-15H2,1-2H3,(H3,23,24)(H,25,28);3-8,13H,9-12,14H2,1-2H3,(H,21,25);3-8,13H,9-12,14,21H2,1-2H3,(H,22,25);3-8H,1-2H3;2-4H,8H2,1H3;2-5H,1H3/b;;;;7-5+;;
InChIKeyILLCUPTXTQTUEV-HSPUEYCBSA-N
MW2029.53 g/mol
LogP16.65
Rot. Bonds27

About N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone

N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone (PubChem CID 158733986) has the molecular formula C115H137N25O10 and a molecular weight of 2029.53 g/mol. Its IUPAC name is N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone.

Molecular Properties

Compound NameN-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone
PubChem CID158733986
Molecular FormulaC115H137N25O10
Molecular Weight2029.53 g/mol
Exact Mass2028.10
IUPAC NameN-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.Cc1ccc(N)cc1[N+](=O)[O-].Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1N.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[N+](=O)[O-].[H]/N=C(\N)Cc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C
InChIInChI=1S/C29H31N7O.C22H29N5O.C20H24N4O3.C20H26N4O.C10H12N2O.C7H8N2O2.C7H7NO/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-16-3-8-20(13-19(16)14-21(23)24)25-22(28)18-6-4-17(5-7-18)15-27-11-9-26(2)10-12-27;1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23;1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(8)4-7(5)9(10)11;1-6(9)7-3-2-4-8-5-7/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-8,13H,9-12,14-15H2,1-2H3,(H3,23,24)(H,25,28);3-8,13H,9-12,14H2,1-2H3,(H,21,25);3-8,13H,9-12,14,21H2,1-2H3,(H,22,25);3-8H,1-2H3;2-4H,8H2,1H3;2-5H,1H3/b;;;;7-5+;;
InChIKeyILLCUPTXTQTUEV-HSPUEYCBSA-N
XLogP16.65
TPSA444.37 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002029.53
LogP ≤ 516.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone with MolForge

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Related Compounds

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CID 145983542
N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 145985714
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CID 9827642
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 24897303
US10906896, Cpd 830
CID 122650577
US10906896, Cpd 820
CID 122650578
US10906896, Cpd 880
CID 122650684
US10906896, Cpd 102
CID 156595986
US10906896, Cpd 103
CID 156595987
US10906896, Cpd 401
CID 156596004
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-3-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 168489966

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone?
The IUPAC name of N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone (CID 158733986) is N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone.
What is the SMILES notation for N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone?
The canonical SMILES for N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.Cc1ccc(N)cc1[N+](=O)[O-].Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1N.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[N+](=O)[O-].[H]/N=C(\N)Cc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C.
What is the InChIKey of N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone?
The InChIKey is ILLCUPTXTQTUEV-HSPUEYCBSA-N. The full InChI is InChI=1S/C29H31N7O.C22H29N5O.C20H24N4O3.C20H26N4O.C10H12N2O.C7H8N2O2.C7H7NO/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-16-3-8-20(13-19(16)14-21(23)24)25-22(28)18-6-4-17(5-7-18)15-27-11-9-26(2)10-12-27;1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23;1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(8)4-7(5)9(10)11;1-6(9)7-3-2-4-8-5-7/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-8,13H,9-12,14-15H2,1-2H3,(H3,23,24)(H,25,28);3-8,13H,9-12,14H2,1-2H3,(H,21,25);3-8,13H,9-12,14,21H2,1-2H3,(H,22,25);3-8H,1-2H3;2-4H,8H2,1H3;2-5H,1H3/b;;;;7-5+;;.
What are the key properties of N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone?
N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone has a molecular weight of 2029.53 g/mol, XLogP of 16.65, 27 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-iminoethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;4-methyl-3-nitroaniline;N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-pyridin-3-ylethanone is sourced from PubChem (CID 158733986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).