3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

C28H32N4O5 — CID 3345478

IUPAC3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)cc3n2)cc1
InChIInChI=1S/C28H32N4O5/c1-6-34-21-12-10-20(11-13-21)32-30-23-14-18(5)22(17-24(23)31-32)29-28(33)19-15-25(35-7-2)27(37-9-4)26(16-19)36-8-3/h10-17H,6-9H2,1-5H3,(H,29,33)
InChIKeyRCPPLYKYXFFGAP-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.58
Rot. Bonds11

About 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 3345478) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
PubChem CID3345478
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)cc3n2)cc1
InChIInChI=1S/C28H32N4O5/c1-6-34-21-12-10-20(11-13-21)32-30-23-14-18(5)22(17-24(23)31-32)29-28(33)19-15-25(35-7-2)27(37-9-4)26(16-19)36-8-3/h10-17H,6-9H2,1-5H3,(H,29,33)
InChIKeyRCPPLYKYXFFGAP-UHFFFAOYSA-N
XLogP5.58
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 714299
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115184
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
CID 1123637
3,4,5-triethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
CID 1204227
N-[2-(4-ethylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 1256763
N-(2-phenyl-5-benzotriazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 1364199
N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 2208079
N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
CID 15991055
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 2206620
N-[2-(4-ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-propoxybenzamide
CID 4552294
N-[2-(4-ethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 2212102
N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-4-isopropoxybenzamide
CID 15987532

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (CID 3345478) is 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OCC)c(OCC)c(OCC)c4)cc3n2)cc1.
What is the InChIKey of 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is RCPPLYKYXFFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-6-34-21-12-10-20(11-13-21)32-30-23-14-18(5)22(17-24(23)31-32)29-28(33)19-15-25(35-7-2)27(37-9-4)26(16-19)36-8-3/h10-17H,6-9H2,1-5H3,(H,29,33).
What are the key properties of 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 3345478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).