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

C33H33N5O6 — CID 3397286

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C33H33N5O6/c1-41-25-14-9-22(10-15-25)20-37(31(39)21-38-28-8-6-5-7-27(28)35-36-38)32(23-11-18-29(43-3)30(19-23)44-4)33(40)34-24-12-16-26(42-2)17-13-24/h5-19,32H,20-21H2,1-4H3,(H,34,40)
InChIKeyZZZMUURRWGNJQG-UHFFFAOYSA-N
MW595.66 g/mol
LogP4.87
Rot. Bonds12

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide (PubChem CID 3397286) has the molecular formula C33H33N5O6 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
PubChem CID3397286
Molecular FormulaC33H33N5O6
Molecular Weight595.66 g/mol
Exact Mass595.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C33H33N5O6/c1-41-25-14-9-22(10-15-25)20-37(31(39)21-38-28-8-6-5-7-27(28)35-36-38)32(23-11-18-29(43-3)30(19-23)44-4)33(40)34-24-12-16-26(42-2)17-13-24/h5-19,32H,20-21H2,1-4H3,(H,34,40)
InChIKeyZZZMUURRWGNJQG-UHFFFAOYSA-N
XLogP4.87
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186
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]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4174248
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43820232
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4116358
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 43820472
(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]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4534815
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide (CID 3397286) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZZZMUURRWGNJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6/c1-41-25-14-9-22(10-15-25)20-37(31(39)21-38-28-8-6-5-7-27(28)35-36-38)32(23-11-18-29(43-3)30(19-23)44-4)33(40)34-24-12-16-26(42-2)17-13-24/h5-19,32H,20-21H2,1-4H3,(H,34,40).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 595.66 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3397286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).