1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide

C21H31N3O2 — CID 108980477

IUPAC1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O2/c1-3-23(4-2)18-11-9-17(10-12-18)22-19(25)21(13-14-21)20(26)24-15-7-5-6-8-16-24/h9-12H,3-8,13-16H2,1-2H3,(H,22,25)
InChIKeyJGSKGCSPNVTEHH-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.65
Rot. Bonds6

About 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide

1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide (PubChem CID 108980477) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide
PubChem CID108980477
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O2/c1-3-23(4-2)18-11-9-17(10-12-18)22-19(25)21(13-14-21)20(26)24-15-7-5-6-8-16-24/h9-12H,3-8,13-16H2,1-2H3,(H,22,25)
InChIKeyJGSKGCSPNVTEHH-UHFFFAOYSA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-1-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974203
N-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971682
1-(azepane-1-carbonyl)-N-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 108980460
1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 108980503
N-[4-(diethylamino)phenyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598069
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972102
N-(2,6-diethylphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971661
1-N-[4-(diethylamino)phenyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982110
N-(3-chlorophenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972050
N-(3-methoxyphenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972063
N-(3,5-dichlorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971734
N-(3-chloro-4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971674

Frequently Asked Questions

What is the IUPAC name of 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide (CID 108980477) is 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide is CCN(CC)c1ccc(NC(=O)C2(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide?
The InChIKey is JGSKGCSPNVTEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-23(4-2)18-11-9-17(10-12-18)22-19(25)21(13-14-21)20(26)24-15-7-5-6-8-16-24/h9-12H,3-8,13-16H2,1-2H3,(H,22,25).
What are the key properties of 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide?
1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 108980477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).