3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide

C17H20ClN5O — CID 138027897

IUPAC3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCCC(CNc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClN5O/c18-14-5-7-15(8-6-14)19-11-13-3-2-10-23(12-13)17(24)21-16-4-1-9-20-22-16/h1,4-9,13,19H,2-3,10-12H2,(H,21,22,24)
InChIKeyNKJHVVDBBYUNGM-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.49
Rot. Bonds4

About 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide

3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide (PubChem CID 138027897) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide
PubChem CID138027897
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCCC(CNc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClN5O/c18-14-5-7-15(8-6-14)19-11-13-3-2-10-23(12-13)17(24)21-16-4-1-9-20-22-16/h1,4-9,13,19H,2-3,10-12H2,(H,21,22,24)
InChIKeyNKJHVVDBBYUNGM-UHFFFAOYSA-N
XLogP3.49
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
(3R)-N-(4-chlorophenyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboxamide
CID 93072696
(3R)-3-[3-(azepan-1-yl)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 95094157
6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 138019799
iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate
CID 142030465
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
9-methyl-N-pyridazin-3-yl-6-azaspiro[3.5]nonane-6-carboxamide
CID 138998106
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
(3S)-N-(4-chlorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094149
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111566301
3-(2-aminoethyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 63766361
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide?
The IUPAC name of 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide (CID 138027897) is 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide is O=C(Nc1cccnn1)N1CCCC(CNc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide?
The InChIKey is NKJHVVDBBYUNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-14-5-7-15(8-6-14)19-11-13-3-2-10-23(12-13)17(24)21-16-4-1-9-20-22-16/h1,4-9,13,19H,2-3,10-12H2,(H,21,22,24).
What are the key properties of 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide?
3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 138027897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).