3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide

C17H18N4O — CID 863074

IUPAC3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCn2nnc3ccccc32)c(C)c1
InChIInChI=1S/C17H18N4O/c1-12-7-8-14(13(2)11-12)18-17(22)9-10-21-16-6-4-3-5-15(16)19-20-21/h3-8,11H,9-10H2,1-2H3,(H,18,22)
InChIKeyDUFRYLJVNQJWAZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.08
Rot. Bonds4

About 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide

3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide (PubChem CID 863074) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide
PubChem CID863074
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCn2nnc3ccccc32)c(C)c1
InChIInChI=1S/C17H18N4O/c1-12-7-8-14(13(2)11-12)18-17(22)9-10-21-16-6-4-3-5-15(16)19-20-21/h3-8,11H,9-10H2,1-2H3,(H,18,22)
InChIKeyDUFRYLJVNQJWAZ-UHFFFAOYSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(4-ethylphenyl)benzotriazol-5-yl]propanamide
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CID 121271756
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Cyclohexyl-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide (CID 863074) is 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCn2nnc3ccccc32)c(C)c1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is DUFRYLJVNQJWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12-7-8-14(13(2)11-12)18-17(22)9-10-21-16-6-4-3-5-15(16)19-20-21/h3-8,11H,9-10H2,1-2H3,(H,18,22).
What are the key properties of 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide?
3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 294.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 863074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).