N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride

C16H23ClN2O3 — CID 119690228

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C1(C)CCNC1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-3-18(15(19)16(2)6-7-17-10-16)9-12-4-5-13-14(8-12)21-11-20-13;/h4-5,8,17H,3,6-7,9-11H2,1-2H3;1H
InChIKeyXTHKIJAWZBLBAI-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.19
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119690228) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID119690228
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C1(C)CCNC1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-3-18(15(19)16(2)6-7-17-10-16)9-12-4-5-13-14(8-12)21-11-20-13;/h4-5,8,17H,3,6-7,9-11H2,1-2H3;1H
InChIKeyXTHKIJAWZBLBAI-UHFFFAOYSA-N
XLogP2.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-ethylcyclobutane-1-carboxamide
CID 55372023
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpiperidine-4-carboxamide
CID 63122209
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylpyrrolidine-3-carboxamide
CID 63141698
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
2-[ethyl-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 63142548
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119690220

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride (CID 119690228) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride is CCN(Cc1ccc2c(c1)OCO2)C(=O)C1(C)CCNC1.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XTHKIJAWZBLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-3-18(15(19)16(2)6-7-17-10-16)9-12-4-5-13-14(8-12)21-11-20-13;/h4-5,8,17H,3,6-7,9-11H2,1-2H3;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119690228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).