2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C31H34N6O6 — CID 3191512

IUPAC2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C31H34N6O6/c1-20(38)33-22-11-13-23(14-12-22)37(29(39)19-36-26-9-5-4-8-25(26)34-35-36)30(31(40)32-18-24-7-6-16-43-24)21-10-15-27(41-2)28(17-21)42-3/h4-5,8-15,17,24,30H,6-7,16,18-19H2,1-3H3,(H,32,40)(H,33,38)
InChIKeyOKWKGKJOCRGRMZ-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.48
Rot. Bonds11

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191512) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191512
Molecular FormulaC31H34N6O6
Molecular Weight586.65 g/mol
Exact Mass586.25
IUPAC Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C31H34N6O6/c1-20(38)33-22-11-13-23(14-12-22)37(29(39)19-36-26-9-5-4-8-25(26)34-35-36)30(31(40)32-18-24-7-6-16-43-24)21-10-15-27(41-2)28(17-21)42-3/h4-5,8-15,17,24,30H,6-7,16,18-19H2,1-3H3,(H,32,40)(H,33,38)
InChIKeyOKWKGKJOCRGRMZ-UHFFFAOYSA-N
XLogP3.48
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191512) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OKWKGKJOCRGRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-20(38)33-22-11-13-23(14-12-22)37(29(39)19-36-26-9-5-4-8-25(26)34-35-36)30(31(40)32-18-24-7-6-16-43-24)21-10-15-27(41-2)28(17-21)42-3/h4-5,8-15,17,24,30H,6-7,16,18-19H2,1-3H3,(H,32,40)(H,33,38).
What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 586.65 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).