N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide

C17H20ClN3O — CID 2805518

IUPACN-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCC(Cn2cccc2)C1
InChIInChI=1S/C17H20ClN3O/c18-15-5-7-16(8-6-15)19-17(22)21-11-3-4-14(13-21)12-20-9-1-2-10-20/h1-2,5-10,14H,3-4,11-13H2,(H,19,22)
InChIKeyZSZUDTSYRLMGNJ-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.09
Rot. Bonds3

About N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide

N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide (PubChem CID 2805518) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide
PubChem CID2805518
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC NameN-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCC(Cn2cccc2)C1
InChIInChI=1S/C17H20ClN3O/c18-15-5-7-16(8-6-15)19-17(22)21-11-3-4-14(13-21)12-20-9-1-2-10-20/h1-2,5-10,14H,3-4,11-13H2,(H,19,22)
InChIKeyZSZUDTSYRLMGNJ-UHFFFAOYSA-N
XLogP4.09
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide (CID 2805518) is N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCCC(Cn2cccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide?
The InChIKey is ZSZUDTSYRLMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-15-5-7-16(8-6-15)19-17(22)21-11-3-4-14(13-21)12-20-9-1-2-10-20/h1-2,5-10,14H,3-4,11-13H2,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide?
N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide has a molecular weight of 317.82 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 2805518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).