N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride

C16H23ClN2O3 — CID 70549576

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
SMILESCCN1CCCC1CNC(=O)c1cccc2c1OCCO2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-2-18-8-4-5-12(18)11-17-16(19)13-6-3-7-14-15(13)21-10-9-20-14;/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,17,19);1H
InChIKeyNHROVAANFJEPPV-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.09
Rot. Bonds4

About N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride (PubChem CID 70549576) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
PubChem CID70549576
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
SMILESCCN1CCCC1CNC(=O)c1cccc2c1OCCO2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-2-18-8-4-5-12(18)11-17-16(19)13-6-3-7-14-15(13)21-10-9-20-14;/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,17,19);1H
InChIKeyNHROVAANFJEPPV-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
CID 20544695
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzodioxole-4-carboxamide
CID 54166911
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 20544723
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoropyridine-3-carboxamide
CID 107358520
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 71304903
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]furan-2-carboxamide
CID 94017739
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride (CID 70549576) is N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride is CCN1CCCC1CNC(=O)c1cccc2c1OCCO2.Cl.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The InChIKey is NHROVAANFJEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-2-18-8-4-5-12(18)11-17-16(19)13-6-3-7-14-15(13)21-10-9-20-14;/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,17,19);1H.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride is sourced from PubChem (CID 70549576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).