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

C28H31N5O4 — CID 43820390

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H31N5O4/c1-5-28(2,27(35)29-23-16-15-21(36-3)17-25(23)37-4)32(18-20-11-7-6-8-12-20)26(34)19-33-24-14-10-9-13-22(24)30-31-33/h6-17H,5,18-19H2,1-4H3,(H,29,35)
InChIKeyFWGHAJISEORUBB-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.28
Rot. Bonds10

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

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (PubChem CID 43820390) 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)-2-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
PubChem CID43820390
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H31N5O4/c1-5-28(2,27(35)29-23-16-15-21(36-3)17-25(23)37-4)32(18-20-11-7-6-8-12-20)26(34)19-33-24-14-10-9-13-22(24)30-31-33/h6-17H,5,18-19H2,1-4H3,(H,29,35)
InChIKeyFWGHAJISEORUBB-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820447
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
CID 43820388
(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717852
(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717853
2-(benzotriazol-1-yl)-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 2723137
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]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820378
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722845
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819725
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722800
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 1494909
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (CID 43820390) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The InChIKey is FWGHAJISEORUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-5-28(2,27(35)29-23-16-15-21(36-3)17-25(23)37-4)32(18-20-11-7-6-8-12-20)26(34)19-33-24-14-10-9-13-22(24)30-31-33/h6-17H,5,18-19H2,1-4H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide has a molecular weight of 501.59 g/mol, XLogP of 4.28, 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)-2-methylbutanamide is sourced from PubChem (CID 43820390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).