N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C34H44N8O2 — CID 170907756

IUPACN-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1/N=C(\N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C34H44N8O2/c1-25-4-13-30(36-32(43)28-9-5-26(6-10-28)23-41-18-14-39(2)15-19-41)22-31(25)37-34(35)38-33(44)29-11-7-27(8-12-29)24-42-20-16-40(3)17-21-42/h4-13,22H,14-21,23-24H2,1-3H3,(H,36,43)(H3,35,37,38,44)
InChIKeyNFIGEEKFBRNZCP-UHFFFAOYSA-N
MW596.78 g/mol
LogP3.12
Rot. Bonds8

About N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 170907756) has the molecular formula C34H44N8O2 and a molecular weight of 596.78 g/mol. Its IUPAC name is N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID170907756
Molecular FormulaC34H44N8O2
Molecular Weight596.78 g/mol
Exact Mass596.36
IUPAC NameN-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1/N=C(\N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C34H44N8O2/c1-25-4-13-30(36-32(43)28-9-5-26(6-10-28)23-41-18-14-39(2)15-19-41)22-31(25)37-34(35)38-33(44)29-11-7-27(8-12-29)24-42-20-16-40(3)17-21-42/h4-13,22H,14-21,23-24H2,1-3H3,(H,36,43)(H3,35,37,38,44)
InChIKeyNFIGEEKFBRNZCP-UHFFFAOYSA-N
XLogP3.12
TPSA109.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

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Related Compounds

N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108765957
N-(3-amino-4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 141217445
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
CID 143003623
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 170907756) is N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1/N=C(\N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is NFIGEEKFBRNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O2/c1-25-4-13-30(36-32(43)28-9-5-26(6-10-28)23-41-18-14-39(2)15-19-41)22-31(25)37-34(35)38-33(44)29-11-7-27(8-12-29)24-42-20-16-40(3)17-21-42/h4-13,22H,14-21,23-24H2,1-3H3,(H,36,43)(H3,35,37,38,44).
What are the key properties of N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 596.78 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 170907756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).