3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide

C21H31N3O2 — CID 46334239

IUPAC3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(c2cccc(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C21H31N3O2/c1-2-22-21(26)24-14-8-11-19(16-24)17-9-7-10-18(15-17)20(25)23-12-5-3-4-6-13-23/h7,9-10,15,19H,2-6,8,11-14,16H2,1H3,(H,22,26)
InChIKeyCNRVTSWGVZJQRI-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.61
Rot. Bonds3

About 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide

3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide (PubChem CID 46334239) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
PubChem CID46334239
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(c2cccc(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C21H31N3O2/c1-2-22-21(26)24-14-8-11-19(16-24)17-9-7-10-18(15-17)20(25)23-12-5-3-4-6-13-23/h7,9-10,15,19H,2-6,8,11-14,16H2,1H3,(H,22,26)
InChIKeyCNRVTSWGVZJQRI-UHFFFAOYSA-N
XLogP3.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858
N-ethyl-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788874
(3R)-3-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 92872896
(3R)-3-[3-(dimethylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 92890984
3-[3-(dimethylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788867
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
3-[3-(azepane-1-carbonyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334254
3-[3-(cyclohexylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788931
(3R)-N-ethyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92890982
(3S)-N-ethyl-3-[3-(3-piperidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92891115
(3R)-N-ethyl-3-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]piperidine-1-carboxamide
CID 92891102
3-[3-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788910

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide (CID 46334239) is 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCCC(c2cccc(C(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is CNRVTSWGVZJQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-22-21(26)24-14-8-11-19(16-24)17-9-7-10-18(15-17)20(25)23-12-5-3-4-6-13-23/h7,9-10,15,19H,2-6,8,11-14,16H2,1H3,(H,22,26).
What are the key properties of 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide?
3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 46334239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).