(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide

C20H32N3O+ — CID 9267789

IUPAC(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)[NH+]1CCCCCC1
InChIInChI=1S/C20H31N3O/c1-17(22-13-5-2-3-6-14-22)20(24)21-18-9-11-19(12-10-18)23-15-7-4-8-16-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyGXDZBXHITUVSJG-KRWDZBQOSA-O
MW330.50 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide

(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 9267789) has the molecular formula C20H32N3O+ and a molecular weight of 330.50 g/mol. Its IUPAC name is (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID9267789
Molecular FormulaC20H32N3O+
Molecular Weight330.50 g/mol
Exact Mass330.25
IUPAC Name(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)[NH+]1CCCCCC1
InChIInChI=1S/C20H31N3O/c1-17(22-13-5-2-3-6-14-22)20(24)21-18-9-11-19(12-10-18)23-15-7-4-8-16-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyGXDZBXHITUVSJG-KRWDZBQOSA-O
XLogP2.46
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
2,2-dichloro-N-(4-piperidin-1-ylphenyl)acetamide
CID 1480241
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
2-(4-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 134062601
(2R)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 8725307
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide (CID 9267789) is (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)[NH+]1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is GXDZBXHITUVSJG-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H31N3O/c1-17(22-13-5-2-3-6-14-22)20(24)21-18-9-11-19(12-10-18)23-15-7-4-8-16-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 330.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 9267789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).