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

C22H26N2O3 — CID 46698339

IUPAC2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C22H26N2O3/c1-16-21(27-20-11-5-4-10-19(20)26-16)22(25)23-14-17-8-2-3-9-18(17)15-24-12-6-7-13-24/h2-5,8-11,16,21H,6-7,12-15H2,1H3,(H,23,25)
InChIKeyYTAFFEMUYAKROP-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.13
Rot. Bonds5

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

2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46698339) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46698339
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C22H26N2O3/c1-16-21(27-20-11-5-4-10-19(20)26-16)22(25)23-14-17-8-2-3-9-18(17)15-24-12-6-7-13-24/h2-5,8-11,16,21H,6-7,12-15H2,1H3,(H,23,25)
InChIKeyYTAFFEMUYAKROP-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698211
(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94066775
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 36758529
(2R,3R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485074
(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485077
(2R,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485075
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790
(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94661018
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38431207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46698339) is 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YTAFFEMUYAKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-21(27-20-11-5-4-10-19(20)26-16)22(25)23-14-17-8-2-3-9-18(17)15-24-12-6-7-13-24/h2-5,8-11,16,21H,6-7,12-15H2,1H3,(H,23,25).
What are the key properties of 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46698339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).