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

C27H30N4O3 — CID 59108388

IUPAC3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O3/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)
InChIKeyPWNZDAOKHUNQNT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.35
Rot. Bonds5

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

3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide (PubChem CID 59108388) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide
PubChem CID59108388
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O3/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)
InChIKeyPWNZDAOKHUNQNT-UHFFFAOYSA-N
XLogP4.35
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide (CID 59108388) is 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.
What is the InChIKey of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide?
The InChIKey is PWNZDAOKHUNQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/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).
What are the key properties of 3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide?
3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide has a molecular weight of 458.56 g/mol, XLogP of 4.35, 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 is sourced from PubChem (CID 59108388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).