N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide

C25H26N4O3 — CID 15991055

IUPACN-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCCC(C)C)c4)cc3n2)cc1
InChIInChI=1S/C25H26N4O3/c1-17(2)13-14-32-22-6-4-5-18(15-22)25(30)26-19-7-12-23-24(16-19)28-29(27-23)20-8-10-21(31-3)11-9-20/h4-12,15-17H,13-14H2,1-3H3,(H,26,30)
InChIKeyYZQMLMCSZLYKKQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.11
Rot. Bonds8

About N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide

N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide (PubChem CID 15991055) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
PubChem CID15991055
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCCC(C)C)c4)cc3n2)cc1
InChIInChI=1S/C25H26N4O3/c1-17(2)13-14-32-22-6-4-5-18(15-22)25(30)26-19-7-12-23-24(16-19)28-29(27-23)20-8-10-21(31-3)11-9-20/h4-12,15-17H,13-14H2,1-3H3,(H,26,30)
InChIKeyYZQMLMCSZLYKKQ-UHFFFAOYSA-N
XLogP5.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide (CID 15991055) is N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide is COc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCCC(C)C)c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide?
The InChIKey is YZQMLMCSZLYKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17(2)13-14-32-22-6-4-5-18(15-22)25(30)26-19-7-12-23-24(16-19)28-29(27-23)20-8-10-21(31-3)11-9-20/h4-12,15-17H,13-14H2,1-3H3,(H,26,30).
What are the key properties of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide?
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide has a molecular weight of 430.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 15991055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).