N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C21H30ClN3O2 — CID 42693619

IUPACN-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)CCl)CC2)CC1
InChIInChI=1S/C21H30ClN3O2/c1-23(16-17-5-3-2-4-6-17)21(27)18-7-11-24(12-8-18)19-9-13-25(14-10-19)20(26)15-22/h2-6,18-19H,7-16H2,1H3
InChIKeyHLDVEWOELHMKEO-UHFFFAOYSA-N
MW391.94 g/mol
LogP2.59
Rot. Bonds5

About N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide

N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 42693619) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID42693619
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC NameN-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)CCl)CC2)CC1
InChIInChI=1S/C21H30ClN3O2/c1-23(16-17-5-3-2-4-6-17)21(27)18-7-11-24(12-8-18)19-9-13-25(14-10-19)20(26)15-22/h2-6,18-19H,7-16H2,1H3
InChIKeyHLDVEWOELHMKEO-UHFFFAOYSA-N
XLogP2.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide 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

N-benzyl-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693651
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
N-benzyl-N-methyl-1-[1-[(3R)-3,5,5-trimethylhexanoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 93016800
N-benzyl-1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693664
N-benzyl-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693670
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693650
N-benzyl-N-methyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 113004142
N-benzyl-1-(4-chlorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 17119215
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 42693619) is N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide is CN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)CCl)CC2)CC1.
What is the InChIKey of N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is HLDVEWOELHMKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-23(16-17-5-3-2-4-6-17)21(27)18-7-11-24(12-8-18)19-9-13-25(14-10-19)20(26)15-22/h2-6,18-19H,7-16H2,1H3.
What are the key properties of N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 391.94 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 42693619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).