2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

C20H32N3O+ — CID 9298190

IUPAC2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)C[NH+]3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O/c1-17-10-14-23(15-11-17)19-8-6-18(7-9-19)21-20(24)16-22-12-4-2-3-5-13-22/h6-9,17H,2-5,10-16H2,1H3,(H,21,24)/p+1
InChIKeyNOKYTFBLBGOVIA-UHFFFAOYSA-O
MW330.50 g/mol
LogP2.32
Rot. Bonds4

About 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (PubChem CID 9298190) has the molecular formula C20H32N3O+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
PubChem CID9298190
Molecular FormulaC20H32N3O+
Molecular Weight330.50 g/mol
Exact Mass330.25
IUPAC Name2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)C[NH+]3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O/c1-17-10-14-23(15-11-17)19-8-6-18(7-9-19)21-20(24)16-22-12-4-2-3-5-13-22/h6-9,17H,2-5,10-16H2,1H3,(H,21,24)/p+1
InChIKeyNOKYTFBLBGOVIA-UHFFFAOYSA-O
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8686861
2-[acetyl(cyclopropyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113158453
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
2-ethoxy-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 60668633
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154
3-(4-methylpiperidin-1-yl)-3-oxo-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 108942827
5-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]pentanamide
CID 43346973
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
2-(3,5-dioxopyrazolidin-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 110703367

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (CID 9298190) is 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is CC1CCN(c2ccc(NC(=O)C[NH+]3CCCCCC3)cc2)CC1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The InChIKey is NOKYTFBLBGOVIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O/c1-17-10-14-23(15-11-17)19-8-6-18(7-9-19)21-20(24)16-22-12-4-2-3-5-13-22/h6-9,17H,2-5,10-16H2,1H3,(H,21,24)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 330.50 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 9298190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).