1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide

C20H26N4O3 — CID 56716937

IUPAC1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1cn(CC2CCCCC2)nn1
InChIInChI=1S/C20H26N4O3/c1-23(12-16-14-26-18-9-5-6-10-19(18)27-16)20(25)17-13-24(22-21-17)11-15-7-3-2-4-8-15/h5-6,9-10,13,15-16H,2-4,7-8,11-12,14H2,1H3
InChIKeyBWXSFHHKFICOJD-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.77
Rot. Bonds5

About 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide

1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 56716937) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID56716937
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1cn(CC2CCCCC2)nn1
InChIInChI=1S/C20H26N4O3/c1-23(12-16-14-26-18-9-5-6-10-19(18)27-16)20(25)17-13-24(22-21-17)11-15-7-3-2-4-8-15/h5-6,9-10,13,15-16H,2-4,7-8,11-12,14H2,1H3
InChIKeyBWXSFHHKFICOJD-UHFFFAOYSA-N
XLogP2.77
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclohexylmethyl)-N-methyl-N-[[(2S)-oxan-2-yl]methyl]triazole-4-carboxamide
CID 95728030
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
1-(cyclohexylmethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
CID 42212202
N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyltriazole-4-carboxamide
CID 56914084
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-2-carboxamide
CID 124968367

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide (CID 56716937) is 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide is CN(CC1COc2ccccc2O1)C(=O)c1cn(CC2CCCCC2)nn1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is BWXSFHHKFICOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-23(12-16-14-26-18-9-5-6-10-19(18)27-16)20(25)17-13-24(22-21-17)11-15-7-3-2-4-8-15/h5-6,9-10,13,15-16H,2-4,7-8,11-12,14H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide?
1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 56716937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).