(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide

C22H41N3O2 — CID 164638806

IUPAC(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)N(CCN1CCCCCC1)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C22H41N3O2/c1-18(2)25(16-15-23-12-8-6-7-9-13-23)20(26)19-11-10-14-24(17-19)21(27)22(3,4)5/h18-19H,6-17H2,1-5H3/t19-/m0/s1
InChIKeyRWCVZBALDUHZHO-IBGZPJMESA-N
MW379.59 g/mol
LogP3.38
Rot. Bonds5

About (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide

(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 164638806) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide
PubChem CID164638806
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)N(CCN1CCCCCC1)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C22H41N3O2/c1-18(2)25(16-15-23-12-8-6-7-9-13-23)20(26)19-11-10-14-24(17-19)21(27)22(3,4)5/h18-19H,6-17H2,1-5H3/t19-/m0/s1
InChIKeyRWCVZBALDUHZHO-IBGZPJMESA-N
XLogP3.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide (CID 164638806) is (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide is CC(C)N(CCN1CCCCCC1)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide?
The InChIKey is RWCVZBALDUHZHO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H41N3O2/c1-18(2)25(16-15-23-12-8-6-7-9-13-23)20(26)19-11-10-14-24(17-19)21(27)22(3,4)5/h18-19H,6-17H2,1-5H3/t19-/m0/s1.
What are the key properties of (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide?
(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 379.59 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 164638806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).