3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide

C27H40N4O — CID 144615400

IUPAC3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
SMILESC=CCCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C27H40N4O/c1-7-8-10-21(18-25(32)28-23-15-12-19(2)17-20(23)3)26-30-29-24(31(26)22-13-14-22)11-9-16-27(4,5)6/h7,12,15,17,21-22H,1,8-11,13-14,16,18H2,2-6H3,(H,28,32)
InChIKeyLXQNDOXBIGEBIX-UHFFFAOYSA-N
MW436.64 g/mol
LogP6.68
Rot. Bonds11

About 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide

3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide (PubChem CID 144615400) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
PubChem CID144615400
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Name3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
SMILESC=CCCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C27H40N4O/c1-7-8-10-21(18-25(32)28-23-15-12-19(2)17-20(23)3)26-30-29-24(31(26)22-13-14-22)11-9-16-27(4,5)6/h7,12,15,17,21-22H,1,8-11,13-14,16,18H2,2-6H3,(H,28,32)
InChIKeyLXQNDOXBIGEBIX-UHFFFAOYSA-N
XLogP6.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345451
(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
CID 160590161
(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
CID 158253689
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 121345932
(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 121345716
tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 121345789
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pentanamide
CID 144615338
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide
CID 121345680
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
CID 157057404

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide?
The IUPAC name of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide (CID 144615400) is 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide is C=CCCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)(C)C)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide?
The InChIKey is LXQNDOXBIGEBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O/c1-7-8-10-21(18-25(32)28-23-15-12-19(2)17-20(23)3)26-30-29-24(31(26)22-13-14-22)11-9-16-27(4,5)6/h7,12,15,17,21-22H,1,8-11,13-14,16,18H2,2-6H3,(H,28,32).
What are the key properties of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide?
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide has a molecular weight of 436.64 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide is sourced from PubChem (CID 144615400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).