N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide

C28H29N5O4 — CID 3694377

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H29N5O4/c1-4-28(3,27(35)29-21-13-14-24-25(15-21)37-18-36-24)32(16-20-10-6-5-9-19(20)2)26(34)17-33-23-12-8-7-11-22(23)30-31-33/h5-15H,4,16-18H2,1-3H3,(H,29,35)
InChIKeyGVZZNNBJPOCANO-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.30
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide (PubChem CID 3694377) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide
PubChem CID3694377
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H29N5O4/c1-4-28(3,27(35)29-21-13-14-24-25(15-21)37-18-36-24)32(16-20-10-6-5-9-19(20)2)26(34)17-33-23-12-8-7-11-22(23)30-31-33/h5-15H,4,16-18H2,1-3H3,(H,29,35)
InChIKeyGVZZNNBJPOCANO-UHFFFAOYSA-N
XLogP4.30
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820297
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
CID 5182688
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 5005853
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820309
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide
CID 1495684
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 4196981
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820378
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819920
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820390
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide (CID 3694377) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide?
The InChIKey is GVZZNNBJPOCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-4-28(3,27(35)29-21-13-14-24-25(15-21)37-18-36-24)32(16-20-10-6-5-9-19(20)2)26(34)17-33-23-12-8-7-11-22(23)30-31-33/h5-15H,4,16-18H2,1-3H3,(H,29,35).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide has a molecular weight of 499.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide is sourced from PubChem (CID 3694377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).