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

C27H31ClN4O3 — CID 118723702

IUPAC3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H30N4O3.ClH/c1-19-7-11-21(12-8-19)28-27(34)23-5-3-6-24(32)25(23)29-26(33)20-9-13-22(14-10-20)31-16-4-15-30(2)17-18-31;/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,34)(H,29,33);1H
InChIKeyLFVZSTTTXRRXIP-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.77
Rot. Bonds5

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

3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride (PubChem CID 118723702) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride
PubChem CID118723702
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H30N4O3.ClH/c1-19-7-11-21(12-8-19)28-27(34)23-5-3-6-24(32)25(23)29-26(33)20-9-13-22(14-10-20)31-16-4-15-30(2)17-18-31;/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,34)(H,29,33);1H
InChIKeyLFVZSTTTXRRXIP-UHFFFAOYSA-N
XLogP4.77
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride?
The IUPAC name of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride (CID 118723702) is 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride?
The canonical SMILES for 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl.
What is the InChIKey of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride?
The InChIKey is LFVZSTTTXRRXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.ClH/c1-19-7-11-21(12-8-19)28-27(34)23-5-3-6-24(32)25(23)29-26(33)20-9-13-22(14-10-20)31-16-4-15-30(2)17-18-31;/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,34)(H,29,33);1H.
What are the key properties of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride?
3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;hydrochloride is sourced from PubChem (CID 118723702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).