[3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone

C18H21N3O2 — CID 24816856

IUPAC[3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1
InChIInChI=1S/C18H21N3O2/c1-23-17-6-4-15(5-7-17)20-16-3-2-12-21(13-16)18(22)14-8-10-19-11-9-14/h4-11,16,20H,2-3,12-13H2,1H3
InChIKeyKJPNURYLCCLOCF-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.81
Rot. Bonds4

About [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone

[3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 24816856) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID24816856
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name[3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1
InChIInChI=1S/C18H21N3O2/c1-23-17-6-4-15(5-7-17)20-16-3-2-12-21(13-16)18(22)14-8-10-19-11-9-14/h4-11,16,20H,2-3,12-13H2,1H3
InChIKeyKJPNURYLCCLOCF-UHFFFAOYSA-N
XLogP2.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Ro 24-0238
CID 6439060
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 45560410
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
5-(4-Methylpiperazin-1-Yl)-2-Phenylmethoxy-~{n}-Pyridin-3-Yl-Benzamide
CID 51357515
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
1-(1-Isonicotinoylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 44468933
6-Fluoro-n-((r)-3-{4-[(4-methoxy-phenyl)-(4-methyl-pyridin-3-ylmethyl)-amino]-piperidin-1-yl}-butyl)-2,4-dimethyl-nicotinamide
CID 44511934
ROCK inhibitor-2
CID 51003130
2-chloro-N-((R)-3-{4-[(4-methoxy-phenyl)-(4-methyl-pyridin-3-ylmethyl)-amino]-piperidin-1-yl}-butyl)-4-methyl-nicotinamide
CID 57392303
2-(4-Methylphenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 717251
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 5219821

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone (CID 24816856) is [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone is COc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1.
What is the InChIKey of [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is KJPNURYLCCLOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-17-6-4-15(5-7-17)20-16-3-2-12-21(13-16)18(22)14-8-10-19-11-9-14/h4-11,16,20H,2-3,12-13H2,1H3.
What are the key properties of [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone?
[3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 311.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyanilino)piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 24816856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).