4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide

C22H27N3O2 — CID 24948679

IUPAC4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-17(2)18-9-11-20(12-10-18)23-22(27)25-14-6-13-24(15-16-25)21(26)19-7-4-3-5-8-19/h3-5,7-12,17H,6,13-16H2,1-2H3,(H,23,27)
InChIKeyJYMKBTSLNVDIHV-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.19
Rot. Bonds3

About 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide

4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 24948679) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID24948679
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-17(2)18-9-11-20(12-10-18)23-22(27)25-14-6-13-24(15-16-25)21(26)19-7-4-3-5-8-19/h3-5,7-12,17H,6,13-16H2,1-2H3,(H,23,27)
InChIKeyJYMKBTSLNVDIHV-UHFFFAOYSA-N
XLogP4.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzoyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112838505
2-(4-benzoylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 18085911
4-benzoyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 60546042
4-(3-phenylpropyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110107
4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 112824892
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
N-phenyl-4-[3-(4-propan-2-ylphenyl)propanoyl]piperazine-1-carboxamide
CID 110366046
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
phenyl-[2-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]phenyl]methanone
CID 38031441
1-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide (CID 24948679) is 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JYMKBTSLNVDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17(2)18-9-11-20(12-10-18)23-22(27)25-14-6-13-24(15-16-25)21(26)19-7-4-3-5-8-19/h3-5,7-12,17H,6,13-16H2,1-2H3,(H,23,27).
What are the key properties of 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24948679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).