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

C29H40N6O3 — CID 11663604

IUPAC1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C29H40N6O3/c1-4-9-26-28(31-32-35(26)22-23-12-14-24(37-2)15-13-23)29(36)30-16-7-8-17-33-18-20-34(21-19-33)25-10-5-6-11-27(25)38-3/h5-6,10-15H,4,7-9,16-22H2,1-3H3,(H,30,36)
InChIKeyVNQMWRQYPRIJGM-UHFFFAOYSA-N
MW520.68 g/mol
LogP3.63
Rot. Bonds13

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

1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (PubChem CID 11663604) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
PubChem CID11663604
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C29H40N6O3/c1-4-9-26-28(31-32-35(26)22-23-12-14-24(37-2)15-13-23)29(36)30-16-7-8-17-33-18-20-34(21-19-33)25-10-5-6-11-27(25)38-3/h5-6,10-15H,4,7-9,16-22H2,1-3H3,(H,30,36)
InChIKeyVNQMWRQYPRIJGM-UHFFFAOYSA-N
XLogP3.63
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
CID 124184708
CID 124184708
N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 11512263
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
1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11670421

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (CID 11663604) is 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The InChIKey is VNQMWRQYPRIJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-4-9-26-28(31-32-35(26)22-23-12-14-24(37-2)15-13-23)29(36)30-16-7-8-17-33-18-20-34(21-19-33)25-10-5-6-11-27(25)38-3/h5-6,10-15H,4,7-9,16-22H2,1-3H3,(H,30,36).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 11663604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).