N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide

C26H25N5O4 — CID 5182688

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H25N5O4/c1-26(2,25(33)27-19-12-13-22-23(14-19)35-17-34-22)30(15-18-8-4-3-5-9-18)24(32)16-31-21-11-7-6-10-20(21)28-29-31/h3-14H,15-17H2,1-2H3,(H,27,33)
InChIKeyDBNNXHKHPOSEBX-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.61
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide (PubChem CID 5182688) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
PubChem CID5182688
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H25N5O4/c1-26(2,25(33)27-19-12-13-22-23(14-19)35-17-34-22)30(15-18-8-4-3-5-9-18)24(32)16-31-21-11-7-6-10-20(21)28-29-31/h3-14H,15-17H2,1-2H3,(H,27,33)
InChIKeyDBNNXHKHPOSEBX-UHFFFAOYSA-N
XLogP3.61
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide
CID 3694377
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722845
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-methylpropanamide
CID 2723018
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722800
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 1497894
(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]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide
CID 4250778
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide (CID 5182688) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide?
The InChIKey is DBNNXHKHPOSEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-26(2,25(33)27-19-12-13-22-23(14-19)35-17-34-22)30(15-18-8-4-3-5-9-18)24(32)16-31-21-11-7-6-10-20(21)28-29-31/h3-14H,15-17H2,1-2H3,(H,27,33).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide has a molecular weight of 471.52 g/mol, XLogP of 3.61, 7 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]-benzylamino]-2-methylpropanamide is sourced from PubChem (CID 5182688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).