N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C31H36ClN7O — CID 173468352

IUPACN-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC=C(N=C(/C=C\N)c1cccnc1)N(CCl)c1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C
InChIInChI=1S/C31H36ClN7O/c1-23-6-11-28(36-31(40)26-9-7-25(8-10-26)21-38-17-15-37(3)16-18-38)19-30(23)39(22-32)24(2)35-29(12-13-33)27-5-4-14-34-20-27/h4-14,19-20H,2,15-18,21-22,33H2,1,3H3,(H,36,40)/b13-12-,35-29?
InChIKeyLUZSZDSTXXELSX-IIBIFTLMSA-N
MW558.13 g/mol
LogP4.83
Rot. Bonds10

About N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 173468352) has the molecular formula C31H36ClN7O and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID173468352
Molecular FormulaC31H36ClN7O
Molecular Weight558.13 g/mol
Exact Mass557.27
IUPAC NameN-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC=C(N=C(/C=C\N)c1cccnc1)N(CCl)c1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C
InChIInChI=1S/C31H36ClN7O/c1-23-6-11-28(36-31(40)26-9-7-25(8-10-26)21-38-17-15-37(3)16-18-38)19-30(23)39(22-32)24(2)35-29(12-13-33)27-5-4-14-34-20-27/h4-14,19-20H,2,15-18,21-22,33H2,1,3H3,(H,36,40)/b13-12-,35-29?
InChIKeyLUZSZDSTXXELSX-IIBIFTLMSA-N
XLogP4.83
TPSA90.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.13
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
CID 143003623
N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 91153862
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 66552788
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpiperazin-2-yl)amino]phenyl]benzamide
CID 174591286
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146
N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 170907756

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 173468352) is N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is C=C(N=C(/C=C\N)c1cccnc1)N(CCl)c1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C.
What is the InChIKey of N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is LUZSZDSTXXELSX-IIBIFTLMSA-N. The full InChI is InChI=1S/C31H36ClN7O/c1-23-6-11-28(36-31(40)26-9-7-25(8-10-26)21-38-17-15-37(3)16-18-38)19-30(23)39(22-32)24(2)35-29(12-13-33)27-5-4-14-34-20-27/h4-14,19-20H,2,15-18,21-22,33H2,1,3H3,(H,36,40)/b13-12-,35-29?.
What are the key properties of N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 558.13 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 173468352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).