N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide

C21H22ClN3O — CID 42644084

IUPACN-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide
SMILESN#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22ClN3O/c22-18-8-10-19(11-9-18)24-20(26)25-15-5-13-21(16-25,12-4-14-23)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-13,15-16H2,(H,24,26)
InChIKeyPLHSBHYVGMRRQD-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.21
Rot. Bonds4

About N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide

N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide (PubChem CID 42644084) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide
PubChem CID42644084
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC NameN-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide
SMILESN#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22ClN3O/c22-18-8-10-19(11-9-18)24-20(26)25-15-5-13-21(16-25,12-4-14-23)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-13,15-16H2,(H,24,26)
InChIKeyPLHSBHYVGMRRQD-UHFFFAOYSA-N
XLogP5.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pencycuron
CID 91692
N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
1-(4-Chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-Benzyl-3-(4-chlorophenyl)urea
CID 730667
NAcM-OPT
CID 126711307
1-[4-(3''-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-piperidin-4-ylmethyl]-3-(3,5-dichloro-phenyl)-urea
CID 9915039
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10186594
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenylpiperidine-1-carboxamide
CID 46882949
1-(4-Chlorophenyl)-3-phenethylurea
CID 482058

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide (CID 42644084) is N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide is N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide?
The InChIKey is PLHSBHYVGMRRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-18-8-10-19(11-9-18)24-20(26)25-15-5-13-21(16-25,12-4-14-23)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-13,15-16H2,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide?
N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(2-cyanoethyl)-3-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 42644084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).