2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide

C28H31N5O4 — CID 43820388

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C28H31N5O4/c1-19(2)27(28(35)29-23-15-14-21(36-3)16-25(23)37-4)32(17-20-10-6-5-7-11-20)26(34)18-33-24-13-9-8-12-22(24)30-31-33/h5-16,19,27H,17-18H2,1-4H3,(H,29,35)
InChIKeyYGXXRTPGBKXUDO-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.14
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide (PubChem CID 43820388) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
PubChem CID43820388
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C28H31N5O4/c1-19(2)27(28(35)29-23-15-14-21(36-3)16-25(23)37-4)32(17-20-10-6-5-7-11-20)26(34)18-33-24-13-9-8-12-22(24)30-31-33/h5-16,19,27H,17-18H2,1-4H3,(H,29,35)
InChIKeyYGXXRTPGBKXUDO-UHFFFAOYSA-N
XLogP4.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 43820472
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820390
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 1494909
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820447
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 99649947
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 3397286
2-(benzotriazol-1-yl)-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 2723137
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102826
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102816
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide (CID 43820388) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(C(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c(OC)c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide?
The InChIKey is YGXXRTPGBKXUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-19(2)27(28(35)29-23-15-14-21(36-3)16-25(23)37-4)32(17-20-10-6-5-7-11-20)26(34)18-33-24-13-9-8-12-22(24)30-31-33/h5-16,19,27H,17-18H2,1-4H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide has a molecular weight of 501.59 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 43820388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).