2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide

C32H31N5O4 — CID 43820186

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C32H31N5O4/c1-22-8-10-23(11-9-22)20-36(30(38)21-37-29-7-5-4-6-28(29)34-35-37)31(24-12-16-26(40-2)17-13-24)32(39)33-25-14-18-27(41-3)19-15-25/h4-19,31H,20-21H2,1-3H3,(H,33,39)
InChIKeyCUQLYKDWEXOXOX-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.17
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide (PubChem CID 43820186) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
PubChem CID43820186
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C32H31N5O4/c1-22-8-10-23(11-9-22)20-36(30(38)21-37-29-7-5-4-6-28(29)34-35-37)31(24-12-16-26(40-2)17-13-24)32(39)33-25-14-18-27(41-3)19-15-25/h4-19,31H,20-21H2,1-3H3,(H,33,39)
InChIKeyCUQLYKDWEXOXOX-UHFFFAOYSA-N
XLogP5.17
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4116358
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 1495674
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43820232
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 1495671
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-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43820222
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide (CID 43820186) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide?
The InChIKey is CUQLYKDWEXOXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-22-8-10-23(11-9-22)20-36(30(38)21-37-29-7-5-4-6-28(29)34-35-37)31(24-12-16-26(40-2)17-13-24)32(39)33-25-14-18-27(41-3)19-15-25/h4-19,31H,20-21H2,1-3H3,(H,33,39).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide has a molecular weight of 549.63 g/mol, XLogP of 5.17, 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]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43820186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).