N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine

C33H42N4O — CID 155526373

IUPACN,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine
SMILESCCCCCc1ccc(Cn2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C33H42N4O/c1-5-8-9-10-26-11-13-27(14-12-26)25-37-33(32(34-35-37)23-24-36(6-2)7-3)30-17-15-28(16-18-30)29-19-21-31(38-4)22-20-29/h11-22H,5-10,23-25H2,1-4H3
InChIKeyOQBYNTWNKFZTOV-UHFFFAOYSA-N
MW510.73 g/mol
LogP7.29
Rot. Bonds14

About N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine

N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 155526373) has the molecular formula C33H42N4O and a molecular weight of 510.73 g/mol. Its IUPAC name is N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine
PubChem CID155526373
Molecular FormulaC33H42N4O
Molecular Weight510.73 g/mol
Exact Mass510.34
IUPAC NameN,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine
SMILESCCCCCc1ccc(Cn2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C33H42N4O/c1-5-8-9-10-26-11-13-27(14-12-26)25-37-33(32(34-35-37)23-24-36(6-2)7-3)30-17-15-28(16-18-30)29-19-21-31(38-4)22-20-29/h11-22H,5-10,23-25H2,1-4H3
InChIKeyOQBYNTWNKFZTOV-UHFFFAOYSA-N
XLogP7.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine (CID 155526373) is N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine is CCCCCc1ccc(Cn2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is OQBYNTWNKFZTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O/c1-5-8-9-10-26-11-13-27(14-12-26)25-37-33(32(34-35-37)23-24-36(6-2)7-3)30-17-15-28(16-18-30)29-19-21-31(38-4)22-20-29/h11-22H,5-10,23-25H2,1-4H3.
What are the key properties of N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine?
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 510.73 g/mol, XLogP of 7.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 155526373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).