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

C21H24N2O3 — CID 20544751

IUPACN-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCN1Cc1ccccc1)c1cccc2c1OCCO2
InChIInChI=1S/C21H24N2O3/c24-21(18-9-4-10-19-20(18)26-13-12-25-19)22-14-17-8-5-11-23(17)15-16-6-2-1-3-7-16/h1-4,6-7,9-10,17H,5,8,11-15H2,(H,22,24)
InChIKeyGTOXCXPAKCDYNE-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.85
Rot. Bonds5

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

N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 20544751) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID20544751
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCN1Cc1ccccc1)c1cccc2c1OCCO2
InChIInChI=1S/C21H24N2O3/c24-21(18-9-4-10-19-20(18)26-13-12-25-19)22-14-17-8-5-11-23(17)15-16-6-2-1-3-7-16/h1-4,6-7,9-10,17H,5,8,11-15H2,(H,22,24)
InChIKeyGTOXCXPAKCDYNE-UHFFFAOYSA-N
XLogP2.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
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-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 20544688
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
N-[(1-benzylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide
CID 139001498
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 67860314
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
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-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 20544751) is N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCCN1Cc1ccccc1)c1cccc2c1OCCO2.
What is the InChIKey of N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is GTOXCXPAKCDYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-21(18-9-4-10-19-20(18)26-13-12-25-19)22-14-17-8-5-11-23(17)15-16-6-2-1-3-7-16/h1-4,6-7,9-10,17H,5,8,11-15H2,(H,22,24).
What are the key properties of N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 20544751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).