2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide

C32H31N5O4 — CID 3197800

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1
InChIInChI=1S/C32H31N5O4/c1-3-41-26-18-16-24(17-19-26)31(32(39)33-21-23-10-5-4-6-11-23)37(25-12-9-13-27(20-25)40-2)30(38)22-36-29-15-8-7-14-28(29)34-35-36/h4-20,31H,3,21-22H2,1-2H3,(H,33,39)
InChIKeyVVYDOBYBHHNGKE-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.93
Rot. Bonds11

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 3197800) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
PubChem CID3197800
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1
InChIInChI=1S/C32H31N5O4/c1-3-41-26-18-16-24(17-19-26)31(32(39)33-21-23-10-5-4-6-11-23)37(25-12-9-13-27(20-25)40-2)30(38)22-36-29-15-8-7-14-28(29)34-35-36/h4-20,31H,3,21-22H2,1-2H3,(H,33,39)
InChIKeyVVYDOBYBHHNGKE-UHFFFAOYSA-N
XLogP4.93
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 1463595
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3185136
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3197823
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456337
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191485
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
CID 1463625
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455532
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 3197065
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
CID 3197816
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-ethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
CID 3198229

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide (CID 3197800) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?
The InChIKey is VVYDOBYBHHNGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-3-41-26-18-16-24(17-19-26)31(32(39)33-21-23-10-5-4-6-11-23)37(25-12-9-13-27(20-25)40-2)30(38)22-36-29-15-8-7-14-28(29)34-35-36/h4-20,31H,3,21-22H2,1-2H3,(H,33,39).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 549.63 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3197800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).