4-(azepane-1-carbonyl)-N-tert-butylbenzamide

C18H26N2O2 — CID 48845413

IUPAC4-(azepane-1-carbonyl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)19-16(21)14-8-10-15(11-9-14)17(22)20-12-6-4-5-7-13-20/h8-11H,4-7,12-13H2,1-3H3,(H,19,21)
InChIKeyBWVZNULVQGKCBV-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.23
Rot. Bonds2

About 4-(azepane-1-carbonyl)-N-tert-butylbenzamide

4-(azepane-1-carbonyl)-N-tert-butylbenzamide (PubChem CID 48845413) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-tert-butylbenzamide
PubChem CID48845413
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name4-(azepane-1-carbonyl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)19-16(21)14-8-10-15(11-9-14)17(22)20-12-6-4-5-7-13-20/h8-11H,4-7,12-13H2,1-3H3,(H,19,21)
InChIKeyBWVZNULVQGKCBV-UHFFFAOYSA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046120
N-tert-butyl-3-(piperidine-1-carbonyl)benzamide
CID 109052027
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
N-tert-butyl-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080380
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
N-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzamide
CID 48851794
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-tert-butylbenzamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-tert-butylbenzamide (CID 48845413) is 4-(azepane-1-carbonyl)-N-tert-butylbenzamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-tert-butylbenzamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-tert-butylbenzamide?
The InChIKey is BWVZNULVQGKCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)19-16(21)14-8-10-15(11-9-14)17(22)20-12-6-4-5-7-13-20/h8-11H,4-7,12-13H2,1-3H3,(H,19,21).
What are the key properties of 4-(azepane-1-carbonyl)-N-tert-butylbenzamide?
4-(azepane-1-carbonyl)-N-tert-butylbenzamide has a molecular weight of 302.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-tert-butylbenzamide is sourced from PubChem (CID 48845413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).