N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide

C21H29N5O3 — CID 119684038

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide
SMILESCCCN(CC1COc2ccccc2O1)C(=O)c1nnn(C2CCNCC2)c1C
InChIInChI=1S/C21H29N5O3/c1-3-12-25(13-17-14-28-18-6-4-5-7-19(18)29-17)21(27)20-15(2)26(24-23-20)16-8-10-22-11-9-16/h4-7,16-17,22H,3,8-14H2,1-2H3
InChIKeyNRYKZSZMFHLAOD-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.20
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide (PubChem CID 119684038) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide
PubChem CID119684038
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide
SMILESCCCN(CC1COc2ccccc2O1)C(=O)c1nnn(C2CCNCC2)c1C
InChIInChI=1S/C21H29N5O3/c1-3-12-25(13-17-14-28-18-6-4-5-7-19(18)29-17)21(27)20-15(2)26(24-23-20)16-8-10-22-11-9-16/h4-7,16-17,22H,3,8-14H2,1-2H3
InChIKeyNRYKZSZMFHLAOD-UHFFFAOYSA-N
XLogP2.20
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119683209
N-ethyl-5-methyl-N-(2-phenylethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119736297
N-(2-ethoxyethyl)-N-ethyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119754980
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
5-methyl-N,N-bis(3-methylbutyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119672592
N,5-dimethyl-N-(2-phenoxyethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119680833
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
N-butyl-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672305
N-butyl-5-methyl-N-(1-phenylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119783777
N-cyclopentyl-N-ethyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119722097
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propyl-1H-quinoline-4-carboxamide
CID 97027878

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide (CID 119684038) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide is CCCN(CC1COc2ccccc2O1)C(=O)c1nnn(C2CCNCC2)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide?
The InChIKey is NRYKZSZMFHLAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-12-25(13-17-14-28-18-6-4-5-7-19(18)29-17)21(27)20-15(2)26(24-23-20)16-8-10-22-11-9-16/h4-7,16-17,22H,3,8-14H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-piperidin-4-yl-N-propyltriazole-4-carboxamide is sourced from PubChem (CID 119684038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).