3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide

C28H30N4O2 — CID 154641315

IUPAC3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
SMILESCCn1nc(-c2ccc(OC)cc2)c(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C28H30N4O2/c1-3-32-30-26(22-15-17-25(34-2)18-16-22)27(31-32)23-13-9-14-24(20-23)28(33)29-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,3,7-8,12,19H2,1-2H3,(H,29,33)
InChIKeyKIQOKJFBMDZPTC-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.39
Rot. Bonds10

About 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide

3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 154641315) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
PubChem CID154641315
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
SMILESCCn1nc(-c2ccc(OC)cc2)c(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C28H30N4O2/c1-3-32-30-26(22-15-17-25(34-2)18-16-22)27(31-32)23-13-9-14-24(20-23)28(33)29-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,3,7-8,12,19H2,1-2H3,(H,29,33)
InChIKeyKIQOKJFBMDZPTC-UHFFFAOYSA-N
XLogP5.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide
CID 163197060
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473885
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
3-[5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155551978
3-[2-(2,4-dimethoxyphenyl)-5-ethyl-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
CID 141473878
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155544375
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-(3-phenylpropyl)benzamide
CID 46091667
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 46371796
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide (CID 154641315) is 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide is CCn1nc(-c2ccc(OC)cc2)c(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1.
What is the InChIKey of 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is KIQOKJFBMDZPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-32-30-26(22-15-17-25(34-2)18-16-22)27(31-32)23-13-9-14-24(20-23)28(33)29-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,3,7-8,12,19H2,1-2H3,(H,29,33).
What are the key properties of 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide?
3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 154641315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).