2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide

C31H27N5O5 — CID 4109834

IUPAC2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C31H27N5O5/c1-39-24-14-12-23(13-15-24)32-31(38)30(22-11-16-27-28(17-22)41-20-40-27)35(18-21-7-3-2-4-8-21)29(37)19-36-26-10-6-5-9-25(26)33-34-36/h2-17,30H,18-20H2,1H3,(H,32,38)
InChIKeyFWWAIEARRHIAIR-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.58
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide

2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 4109834) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
PubChem CID4109834
Molecular FormulaC31H27N5O5
Molecular Weight549.59 g/mol
Exact Mass549.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C31H27N5O5/c1-39-24-14-12-23(13-15-24)32-31(38)30(22-11-16-27-28(17-22)41-20-40-27)35(18-21-7-3-2-4-8-21)29(37)19-36-26-10-6-5-9-25(26)33-34-36/h2-17,30H,18-20H2,1H3,(H,32,38)
InChIKeyFWWAIEARRHIAIR-UHFFFAOYSA-N
XLogP4.58
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 3397286
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186
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]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 3281823
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634
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]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43820232
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 43820586
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4174248
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4116358

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide (CID 4109834) is 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is FWWAIEARRHIAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-39-24-14-12-23(13-15-24)32-31(38)30(22-11-16-27-28(17-22)41-20-40-27)35(18-21-7-3-2-4-8-21)29(37)19-36-26-10-6-5-9-25(26)33-34-36/h2-17,30H,18-20H2,1H3,(H,32,38).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide?
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 549.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4109834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).