N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide

C22H22N4O3 — CID 39095509

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide
SMILESO=C(c1cn(-c2ccccc2)nn1)N(Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C22H22N4O3/c27-22(19-14-26(24-23-19)18-8-2-1-3-9-18)25(17-6-4-5-7-17)13-16-10-11-20-21(12-16)29-15-28-20/h1-3,8-12,14,17H,4-7,13,15H2
InChIKeyIEPQUOODLFQCAM-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.58
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide (PubChem CID 39095509) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide
PubChem CID39095509
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide
SMILESO=C(c1cn(-c2ccccc2)nn1)N(Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C22H22N4O3/c27-22(19-14-26(24-23-19)18-8-2-1-3-9-18)25(17-6-4-5-7-17)13-16-10-11-20-21(12-16)29-15-28-20/h1-3,8-12,14,17H,4-7,13,15H2
InChIKeyIEPQUOODLFQCAM-UHFFFAOYSA-N
XLogP3.58
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249
N-cyclobutyl-N-(2-hydroxyethyl)-1-phenyltriazole-4-carboxamide
CID 102684340
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 78860126
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid
CID 139519094
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 72856102
[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 97271507
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 30934258
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-cyclopropylbenzamide
CID 42724637

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide (CID 39095509) is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide is O=C(c1cn(-c2ccccc2)nn1)N(Cc1ccc2c(c1)OCO2)C1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide?
The InChIKey is IEPQUOODLFQCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(19-14-26(24-23-19)18-8-2-1-3-9-18)25(17-6-4-5-7-17)13-16-10-11-20-21(12-16)29-15-28-20/h1-3,8-12,14,17H,4-7,13,15H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 39095509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).