N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide

C20H22N4O2 — CID 30806337

IUPACN-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc21
InChIInChI=1S/C20H22N4O2/c1-2-24-19-11-10-14(12-18(19)22-23-24)20(25)21-15-6-5-9-17(13-15)26-16-7-3-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,21,25)
InChIKeyKJLNQJHEXANESD-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.02
Rot. Bonds5

About N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide

N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide (PubChem CID 30806337) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide
PubChem CID30806337
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc21
InChIInChI=1S/C20H22N4O2/c1-2-24-19-11-10-14(12-18(19)22-23-24)20(25)21-15-6-5-9-17(13-15)26-16-7-3-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,21,25)
InChIKeyKJLNQJHEXANESD-UHFFFAOYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide (CID 30806337) is N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc21.
What is the InChIKey of N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is KJLNQJHEXANESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-24-19-11-10-14(12-18(19)22-23-24)20(25)21-15-6-5-9-17(13-15)26-16-7-3-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,21,25).
What are the key properties of N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide?
N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 30806337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).