1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide

C28H38N6O2 — CID 11720119

IUPAC1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C28H38N6O2/c1-3-11-25-27(30-31-34(25)22-23-12-5-4-6-13-23)28(35)29-16-9-10-17-32-18-20-33(21-19-32)24-14-7-8-15-26(24)36-2/h4-8,12-15H,3,9-11,16-22H2,1-2H3,(H,29,35)
InChIKeyUTJCXDMLSWYEJA-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.62
Rot. Bonds12

About 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide

1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (PubChem CID 11720119) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
PubChem CID11720119
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C28H38N6O2/c1-3-11-25-27(30-31-34(25)22-23-12-5-4-6-13-23)28(35)29-16-9-10-17-32-18-20-33(21-19-32)24-14-7-8-15-26(24)36-2/h4-8,12-15H,3,9-11,16-22H2,1-2H3,(H,29,35)
InChIKeyUTJCXDMLSWYEJA-UHFFFAOYSA-N
XLogP3.62
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide 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-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
1-[(2-bromophenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-propyltriazole-4-carboxamide
CID 11570589
1-[(2-bromophenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11584858
5-amino-1-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134291
5-amino-N-(2-methoxy-5-methylphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135897
N-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863743
N-[(3S)-5-Methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(perfluoroethyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxamide
CID 124178994
CID 124184708
CID 124184708
1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11547151
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
CID 11570471
1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11576528
1-[(4-methoxyphenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11613105

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (CID 11720119) is 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The InChIKey is UTJCXDMLSWYEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-3-11-25-27(30-31-34(25)22-23-12-5-4-6-13-23)28(35)29-16-9-10-17-32-18-20-33(21-19-32)24-14-7-8-15-26(24)36-2/h4-8,12-15H,3,9-11,16-22H2,1-2H3,(H,29,35).
What are the key properties of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 11720119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).