N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride

C23H27ClN2O4 — CID 119688417

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESC=CCOc1ccccc1CN(C(=O)C1CCNC1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C23H26N2O4.ClH/c1-2-11-27-20-6-4-3-5-18(20)16-25(23(26)17-9-10-24-15-17)19-7-8-21-22(14-19)29-13-12-28-21;/h2-8,14,17,24H,1,9-13,15-16H2;1H
InChIKeyYRGQRJPEFVLSTJ-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.59
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119688417) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119688417
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESC=CCOc1ccccc1CN(C(=O)C1CCNC1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C23H26N2O4.ClH/c1-2-11-27-20-6-4-3-5-18(20)16-25(23(26)17-9-10-24-15-17)19-7-8-21-22(14-19)29-13-12-28-21;/h2-8,14,17,24H,1,9-13,15-16H2;1H
InChIKeyYRGQRJPEFVLSTJ-UHFFFAOYSA-N
XLogP3.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 119688417) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride is C=CCOc1ccccc1CN(C(=O)C1CCNC1)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is YRGQRJPEFVLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.ClH/c1-2-11-27-20-6-4-3-5-18(20)16-25(23(26)17-9-10-24-15-17)19-7-8-21-22(14-19)29-13-12-28-21;/h2-8,14,17,24H,1,9-13,15-16H2;1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 430.93 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119688417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).