N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide

C33H31N5O6 — CID 4196981

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C33H31N5O6/c1-21-8-4-5-9-23(21)18-37(31(39)19-38-26-11-7-6-10-25(26)35-36-38)32(22-12-14-27(41-2)29(16-22)42-3)33(40)34-24-13-15-28-30(17-24)44-20-43-28/h4-17,32H,18-20H2,1-3H3,(H,34,40)
InChIKeyIREJCLANHGSGBB-UHFFFAOYSA-N
MW593.64 g/mol
LogP4.89
Rot. Bonds10

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4196981) has the molecular formula C33H31N5O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID4196981
Molecular FormulaC33H31N5O6
Molecular Weight593.64 g/mol
Exact Mass593.23
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C33H31N5O6/c1-21-8-4-5-9-23(21)18-37(31(39)19-38-26-11-7-6-10-25(26)35-36-38)32(22-12-14-27(41-2)29(16-22)42-3)33(40)34-24-13-15-28-30(17-24)44-20-43-28/h4-17,32H,18-20H2,1-3H3,(H,34,40)
InChIKeyIREJCLANHGSGBB-UHFFFAOYSA-N
XLogP4.89
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 43820586
(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-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 3460861
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
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]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 3397286
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]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4174248
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181796
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091725
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
CID 3548043

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-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide (CID 4196981) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is IREJCLANHGSGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O6/c1-21-8-4-5-9-23(21)18-37(31(39)19-38-26-11-7-6-10-25(26)35-36-38)32(22-12-14-27(41-2)29(16-22)42-3)33(40)34-24-13-15-28-30(17-24)44-20-43-28/h4-17,32H,18-20H2,1-3H3,(H,34,40).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 593.64 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4196981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).