1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide

C19H26N2O2 — CID 108975396

IUPAC1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(=O)N2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-15(16-9-5-4-6-10-16)20-17(22)19(11-12-19)18(23)21-13-7-2-3-8-14-21/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,20,22)
InChIKeyPMFADPQPPUUZAP-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.05
Rot. Bonds4

About 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide

1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide (PubChem CID 108975396) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
PubChem CID108975396
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(=O)N2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-15(16-9-5-4-6-10-16)20-17(22)19(11-12-19)18(23)21-13-7-2-3-8-14-21/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,20,22)
InChIKeyPMFADPQPPUUZAP-UHFFFAOYSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylethyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108975381
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
1-(2,3-dihydroindole-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 108975402
2-oxo-N-(1-phenylethyl)-2-piperidin-1-ylacetamide
CID 108507850
1-amino-N-[(1S)-1-phenylethyl]cyclobutane-1-carboxamide
CID 81169221
1-N-(2-methylpropyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108971193
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
1-(aminomethyl)-N-(1-phenylethyl)cyclobutane-1-carboxamide
CID 80586699
1-amino-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 65465678
1-N-(2-methylphenyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108975398
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943

Frequently Asked Questions

What is the IUPAC name of 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide (CID 108975396) is 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide is CC(NC(=O)C1(C(=O)N2CCCCCC2)CC1)c1ccccc1.
What is the InChIKey of 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide?
The InChIKey is PMFADPQPPUUZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-15(16-9-5-4-6-10-16)20-17(22)19(11-12-19)18(23)21-13-7-2-3-8-14-21/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,20,22).
What are the key properties of 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide?
1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108975396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).