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

C32H31N5O4 — CID 3188602

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H31N5O4/c1-3-41-27-19-15-25(16-20-27)37(30(38)22-36-29-12-8-7-11-28(29)34-35-36)31(24-13-17-26(40-2)18-14-24)32(39)33-21-23-9-5-4-6-10-23/h4-20,31H,3,21-22H2,1-2H3,(H,33,39)
InChIKeySBBNIUREILMIMS-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.93
Rot. Bonds11

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (PubChem CID 3188602) 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]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
PubChem CID3188602
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H31N5O4/c1-3-41-27-19-15-25(16-20-27)37(30(38)22-36-29-12-8-7-11-28(29)34-35-36)31(24-13-17-26(40-2)18-14-24)32(39)33-21-23-9-5-4-6-10-23/h4-20,31H,3,21-22H2,1-2H3,(H,33,39)
InChIKeySBBNIUREILMIMS-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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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (CID 3188602) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is SBBNIUREILMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-3-41-27-19-15-25(16-20-27)37(30(38)22-36-29-12-8-7-11-28(29)34-35-36)31(24-13-17-26(40-2)18-14-24)32(39)33-21-23-9-5-4-6-10-23/h4-20,31H,3,21-22H2,1-2H3,(H,33,39).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)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]-4-ethoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3188602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).