1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide

C18H25N5O3 — CID 95722318

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1cn(C[C@@H]2COc3ccccc3O2)nn1
InChIInChI=1S/C18H25N5O3/c1-4-22(10-9-21(2)3)18(24)15-12-23(20-19-15)11-14-13-25-16-7-5-6-8-17(16)26-14/h5-8,12,14H,4,9-11,13H2,1-3H3/t14-/m1/s1
InChIKeyMAHAYNWRTFMDBI-CQSZACIVSA-N
MW359.43 g/mol
LogP1.14
Rot. Bonds7

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide (PubChem CID 95722318) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
PubChem CID95722318
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1cn(C[C@@H]2COc3ccccc3O2)nn1
InChIInChI=1S/C18H25N5O3/c1-4-22(10-9-21(2)3)18(24)15-12-23(20-19-15)11-14-13-25-16-7-5-6-8-17(16)26-14/h5-8,12,14H,4,9-11,13H2,1-3H3/t14-/m1/s1
InChIKeyMAHAYNWRTFMDBI-CQSZACIVSA-N
XLogP1.14
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
CID 56716937
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119683209
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 45214018
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 63036864
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea
CID 97286687
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 95725442
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide (CID 95722318) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide is CCN(CCN(C)C)C(=O)c1cn(C[C@@H]2COc3ccccc3O2)nn1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide?
The InChIKey is MAHAYNWRTFMDBI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-4-22(10-9-21(2)3)18(24)15-12-23(20-19-15)11-14-13-25-16-7-5-6-8-17(16)26-14/h5-8,12,14H,4,9-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide is sourced from PubChem (CID 95722318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).