N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N2O3 — CID 51233290

IUPACN-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C21H24N2O3/c1-22(14-16-8-2-3-9-17(16)23-12-6-7-13-23)21(24)20-15-25-18-10-4-5-11-19(18)26-20/h2-5,8-11,20H,6-7,12-15H2,1H3
InChIKeyAJZOSRMYGWQHOJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.09
Rot. Bonds4

About N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51233290) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51233290
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C21H24N2O3/c1-22(14-16-8-2-3-9-17(16)23-12-6-7-13-23)21(24)20-15-25-18-10-4-5-11-19(18)26-20/h2-5,8-11,20H,6-7,12-15H2,1H3
InChIKeyAJZOSRMYGWQHOJ-UHFFFAOYSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51925066
(2S)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]morpholine-2-carboxamide
CID 124685793
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2715568
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
(3S)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 124685812
cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 124685790
(3R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7697200
(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41249351
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094456
(2R,3S)-N,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]morpholine-3-carboxamide;dihydrochloride
CID 120938273

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51233290) is N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(Cc1ccccc1N1CCCC1)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AJZOSRMYGWQHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(14-16-8-2-3-9-17(16)23-12-6-7-13-23)21(24)20-15-25-18-10-4-5-11-19(18)26-20/h2-5,8-11,20H,6-7,12-15H2,1H3.
What are the key properties of N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51233290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).