4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide

C28H39N3O — CID 44530055

IUPAC4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCN(CC4CCCCC4)CC3)cc2)cc1C
InChIInChI=1S/C28H39N3O/c1-22-9-14-27(19-23(22)2)29-28(32)26-12-10-25(11-13-26)21-31-16-6-15-30(17-18-31)20-24-7-4-3-5-8-24/h9-14,19,24H,3-8,15-18,20-21H2,1-2H3,(H,29,32)
InChIKeyJMBTZFGPMFQLLB-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.64
Rot. Bonds6

About 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide

4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 44530055) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
PubChem CID44530055
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCN(CC4CCCCC4)CC3)cc2)cc1C
InChIInChI=1S/C28H39N3O/c1-22-9-14-27(19-23(22)2)29-28(32)26-12-10-25(11-13-26)21-31-16-6-15-30(17-18-31)20-24-7-4-3-5-8-24/h9-14,19,24H,3-8,15-18,20-21H2,1-2H3,(H,29,32)
InChIKeyJMBTZFGPMFQLLB-UHFFFAOYSA-N
XLogP5.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
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N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
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4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
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CID 38105181
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
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N-(3-amino-4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide (CID 44530055) is 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCN(CC4CCCCC4)CC3)cc2)cc1C.
What is the InChIKey of 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is JMBTZFGPMFQLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c1-22-9-14-27(19-23(22)2)29-28(32)26-12-10-25(11-13-26)21-31-16-6-15-30(17-18-31)20-24-7-4-3-5-8-24/h9-14,19,24H,3-8,15-18,20-21H2,1-2H3,(H,29,32).
What are the key properties of 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide?
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 433.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 44530055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).