3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride

C27H31ClN4O4 — CID 69442778

IUPAC3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H30N4O4.ClH/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)26(33)29-25-23(5-3-6-24(25)32)27(34)28-20-9-13-22(35-2)14-10-20;/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,34)(H,29,33);1H
InChIKeyWAMZTZZHSALNPI-UHFFFAOYSA-N
MW511.02 g/mol
LogP4.47
Rot. Bonds6

About 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride

3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride (PubChem CID 69442778) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
PubChem CID69442778
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Name3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H30N4O4.ClH/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)26(33)29-25-23(5-3-6-24(25)32)27(34)28-20-9-13-22(35-2)14-10-20;/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,34)(H,29,33);1H
InChIKeyWAMZTZZHSALNPI-UHFFFAOYSA-N
XLogP4.47
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 162338663
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride
CID 160683485
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
CID 56850259
N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide
CID 56850673
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
CID 157128108
N-[3-hydroxy-1-[(4-methoxybenzoyl)amino]-1H-phenalen-2-yl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 69442574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The IUPAC name of 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride (CID 69442778) is 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride.
What is the SMILES notation for 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The canonical SMILES for 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride is COc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl.
What is the InChIKey of 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The InChIKey is WAMZTZZHSALNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4.ClH/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)26(33)29-25-23(5-3-6-24(25)32)27(34)28-20-9-13-22(35-2)14-10-20;/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,34)(H,29,33);1H.
What are the key properties of 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride has a molecular weight of 511.02 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 69442778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).