4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C20H31N3O2 — CID 110813413

IUPAC4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCCCc1ccc(C(=O)N2CCCN(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-4-5-7-17-8-10-18(11-9-17)19(24)22-12-6-13-23(15-14-22)20(25)21-16(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H,21,25)
InChIKeyKMXNRTKYKMUEOG-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.30
Rot. Bonds5

About 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110813413) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110813413
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCCCc1ccc(C(=O)N2CCCN(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-4-5-7-17-8-10-18(11-9-17)19(24)22-12-6-13-23(15-14-22)20(25)21-16(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H,21,25)
InChIKeyKMXNRTKYKMUEOG-UHFFFAOYSA-N
XLogP3.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
N-cyclopentyl-4-(4-propylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813431
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134713853
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
CID 110812714
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681152
3-[4-(4-butylbenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814673
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
N-propan-2-ylazetidine-1-carboxamide
CID 126972093

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110813413) is 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CCCCc1ccc(C(=O)N2CCCN(C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is KMXNRTKYKMUEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-5-7-17-8-10-18(11-9-17)19(24)22-12-6-13-23(15-14-22)20(25)21-16(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H,21,25).
What are the key properties of 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).