[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C21H23N5O2 — CID 56910760

IUPAC[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3ccccc3-n3cncn3)C2)cc1
InChIInChI=1S/C21H23N5O2/c1-28-18-10-8-16(9-11-18)24-17-5-4-12-25(13-17)21(27)19-6-2-3-7-20(19)26-15-22-14-23-26/h2-3,6-11,14-15,17,24H,4-5,12-13H2,1H3
InChIKeyRVQIRTAXEVQRGU-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.99
Rot. Bonds5

About [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 56910760) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID56910760
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3ccccc3-n3cncn3)C2)cc1
InChIInChI=1S/C21H23N5O2/c1-28-18-10-8-16(9-11-18)24-17-5-4-12-25(13-17)21(27)19-6-2-3-7-20(19)26-15-22-14-23-26/h2-3,6-11,14-15,17,24H,4-5,12-13H2,1H3
InChIKeyRVQIRTAXEVQRGU-UHFFFAOYSA-N
XLogP2.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96577246
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42101300
methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
CID 45227955
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 95724781
[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907
(4-ethenylphenyl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25279248
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 45172660
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 42533745
[4-(furan-2-yl)phenyl]-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25275365
[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97278039

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 56910760) is [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is COc1ccc(NC2CCCN(C(=O)c3ccccc3-n3cncn3)C2)cc1.
What is the InChIKey of [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is RVQIRTAXEVQRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-28-18-10-8-16(9-11-18)24-17-5-4-12-25(13-17)21(27)19-6-2-3-7-20(19)26-15-22-14-23-26/h2-3,6-11,14-15,17,24H,4-5,12-13H2,1H3.
What are the key properties of [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 377.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 56910760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).