1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C17H23N5O2 — CID 42101300

IUPAC1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)CCn3cncn3)C2)cc1
InChIInChI=1S/C17H23N5O2/c1-24-16-6-4-14(5-7-16)20-15-3-2-9-21(11-15)17(23)8-10-22-13-18-12-19-22/h4-7,12-13,15,20H,2-3,8-11H2,1H3/t15-/m1/s1
InChIKeySOCHTLRYZICYJT-OAHLLOKOSA-N
MW329.40 g/mol
LogP1.78
Rot. Bonds6

About 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 42101300) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID42101300
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)CCn3cncn3)C2)cc1
InChIInChI=1S/C17H23N5O2/c1-24-16-6-4-14(5-7-16)20-15-3-2-9-21(11-15)17(23)8-10-22-13-18-12-19-22/h4-7,12-13,15,20H,2-3,8-11H2,1H3/t15-/m1/s1
InChIKeySOCHTLRYZICYJT-OAHLLOKOSA-N
XLogP1.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one 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

1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 42533745
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 56910760
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 45188207
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25455462
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 42240911
3-(3-chlorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 24790178
N-(3-chloro-4-methoxyphenyl)-3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanamide
CID 45235853

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 42101300) is 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is COc1ccc(N[C@@H]2CCCN(C(=O)CCn3cncn3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is SOCHTLRYZICYJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-24-16-6-4-14(5-7-16)20-15-3-2-9-21(11-15)17(23)8-10-22-13-18-12-19-22/h4-7,12-13,15,20H,2-3,8-11H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 42101300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).