4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

C25H33ClN4O — CID 143182310

IUPAC4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCNCC1CN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1C
InChIInChI=1S/C25H33ClN4O/c1-18-16-30(17-21(18)15-27-2)24-9-7-23(8-10-24)28-25(31)29-13-11-20(12-14-29)19-3-5-22(26)6-4-19/h3-10,18,20-21,27H,11-17H2,1-2H3,(H,28,31)
InChIKeyLJVNBSSBYFDEHD-UHFFFAOYSA-N
MW441.02 g/mol
LogP5.04
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (PubChem CID 143182310) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
PubChem CID143182310
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCNCC1CN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1C
InChIInChI=1S/C25H33ClN4O/c1-18-16-30(17-21(18)15-27-2)24-9-7-23(8-10-24)28-25(31)29-13-11-20(12-14-29)19-3-5-22(26)6-4-19/h3-10,18,20-21,27H,11-17H2,1-2H3,(H,28,31)
InChIKeyLJVNBSSBYFDEHD-UHFFFAOYSA-N
XLogP5.04
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867575
4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867411
4-(4-chlorophenyl)-N-[4-[3-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide;molecular hydrogen
CID 160666769
N-(4-chlorophenyl)-4-(methylamino)piperidine-1-carboxamide;hydrochloride
CID 165430478
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(4-chlorophenyl)piperidin-1-yl]acetamide
CID 58867616
[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate
CID 91391170
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851
N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 154432926
4-(methylaminomethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 63248764
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (CID 143182310) is 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is CNCC1CN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1C.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The InChIKey is LJVNBSSBYFDEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-18-16-30(17-21(18)15-27-2)24-9-7-23(8-10-24)28-25(31)29-13-11-20(12-14-29)19-3-5-22(26)6-4-19/h3-10,18,20-21,27H,11-17H2,1-2H3,(H,28,31).
What are the key properties of 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 441.02 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 143182310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).