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

C31H29N5O4 — CID 3188601

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1
InChIInChI=1S/C31H29N5O4/c1-39-25-17-15-23(16-18-25)30(31(38)32-20-22-9-4-3-5-10-22)36(24-11-8-12-26(19-24)40-2)29(37)21-35-28-14-7-6-13-27(28)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38)
InChIKeyZUTAHJJMRJBGDP-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.54
Rot. Bonds10

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (PubChem CID 3188601) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
PubChem CID3188601
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1
InChIInChI=1S/C31H29N5O4/c1-39-25-17-15-23(16-18-25)30(31(38)32-20-22-9-4-3-5-10-22)36(24-11-8-12-26(19-24)40-2)29(37)21-35-28-14-7-6-13-27(28)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38)
InChIKeyZUTAHJJMRJBGDP-UHFFFAOYSA-N
XLogP4.54
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Asn04885796
CID 3191600
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
2-[(2-Benzotriazol-1-yl-acetyl)-(4-methoxy-benzyl)-amino]-N-(2-methoxy-ethyl)-2-(5-methyl-furan-2-yl)-acetamide
CID 647835
2-[(2-Benzotriazol-1-yl-acetyl)-(2-methoxy-ethyl)-amino]-N-cyclopentyl-2-(2,5-dimethoxy-phenyl)-acetamide
CID 650000
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178314
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181848
2-[(4-Acetylamino-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(4-methoxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191469
2-[(2-Benzotriazol-1-yl-acetyl)-cyclopropyl-amino]-N-(4-fluoro-phenyl)-2-(3-methoxy-phenyl)-acetamide
CID 3202425
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
Cmdc.202100576, 19c
CID 156907377
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-2-(2,4-dimethoxy-phenyl)-N-(2-methoxy-ethyl)-acetamide
CID 648541
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(4-ethoxyphenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188602

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (CID 3188601) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is COc1ccc(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-methoxyphenyl)acetamide?
The InChIKey is ZUTAHJJMRJBGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-39-25-17-15-23(16-18-25)30(31(38)32-20-22-9-4-3-5-10-22)36(24-11-8-12-26(19-24)40-2)29(37)21-35-28-14-7-6-13-27(28)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 4.54, 10 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-methoxyphenyl)acetamide is sourced from PubChem (CID 3188601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).