5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H22N2O4 — CID 119537870

IUPAC5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCC2CCNC2)cc2c1OCCO2
InChIInChI=1S/C16H22N2O4/c1-20-13-8-12(9-14-15(13)22-7-6-21-14)16(19)18-5-3-11-2-4-17-10-11/h8-9,11,17H,2-7,10H2,1H3,(H,18,19)
InChIKeyZZQFAXDJIVUORW-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.20
Rot. Bonds5

About 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 119537870) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID119537870
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCC2CCNC2)cc2c1OCCO2
InChIInChI=1S/C16H22N2O4/c1-20-13-8-12(9-14-15(13)22-7-6-21-14)16(19)18-5-3-11-2-4-17-10-11/h8-9,11,17H,2-7,10H2,1H3,(H,18,19)
InChIKeyZZQFAXDJIVUORW-UHFFFAOYSA-N
XLogP1.20
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624894
3,5-dimethoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63628220
7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119537484
3-(difluoromethoxy)-4-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534962
3-methoxy-4-prop-2-enoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537216
3-chloro-5-methoxy-4-propoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537034
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536727
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 71879810
5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 100737677
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536726
3,4-dimethoxy-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557335

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 119537870) is 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCCC2CCNC2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is ZZQFAXDJIVUORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-20-13-8-12(9-14-15(13)22-7-6-21-14)16(19)18-5-3-11-2-4-17-10-11/h8-9,11,17H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 306.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 119537870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).