N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide

C25H30ClN3O2 — CID 1054008

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C25H30ClN3O2/c26-18-24(30)27-21-8-9-23(22(17-21)25(31)29-12-4-5-13-29)28-14-10-20(11-15-28)16-19-6-2-1-3-7-19/h1-3,6-9,17,20H,4-5,10-16,18H2,(H,27,30)
InChIKeyDCQWYVJOJGUEKD-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.56
Rot. Bonds6

About N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide

N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide (PubChem CID 1054008) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
PubChem CID1054008
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C25H30ClN3O2/c26-18-24(30)27-21-8-9-23(22(17-21)25(31)29-12-4-5-13-29)28-14-10-20(11-15-28)16-19-6-2-1-3-7-19/h1-3,6-9,17,20H,4-5,10-16,18H2,(H,27,30)
InChIKeyDCQWYVJOJGUEKD-UHFFFAOYSA-N
XLogP4.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide 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-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751196
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 1063832
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 3993970
1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea
CID 1054391
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 4014189
3-phenyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 1059306
N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 4209218
N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenoxyacetamide
CID 1054058
2-(4-benzylpiperidin-1-yl)-5-(butanoylamino)-N-(2-phenylethyl)benzamide
CID 3879106
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide (CID 1054008) is N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide is O=C(CCl)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide?
The InChIKey is DCQWYVJOJGUEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c26-18-24(30)27-21-8-9-23(22(17-21)25(31)29-12-4-5-13-29)28-14-10-20(11-15-28)16-19-6-2-1-3-7-19/h1-3,6-9,17,20H,4-5,10-16,18H2,(H,27,30).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide has a molecular weight of 439.99 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide is sourced from PubChem (CID 1054008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).