2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide

C21H23ClN2O3 — CID 112831740

IUPAC2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)N1CCCC1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3/c22-17-6-4-16(5-7-17)18-2-1-11-24(18)21(25)23-10-9-15-3-8-19-20(14-15)27-13-12-26-19/h3-8,14,18H,1-2,9-13H2,(H,23,25)
InChIKeyJSELZFAKAVSBMU-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.20
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide

2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 112831740) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide
PubChem CID112831740
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)N1CCCC1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3/c22-17-6-4-16(5-7-17)18-2-1-11-24(18)21(25)23-10-9-15-3-8-19-20(14-15)27-13-12-26-19/h3-8,14,18H,1-2,9-13H2,(H,23,25)
InChIKeyJSELZFAKAVSBMU-UHFFFAOYSA-N
XLogP4.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-propan-2-yloxypropyl)pyrrolidine-1-carboxamide
CID 86914027
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51114930
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
2-(4-chlorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 112834890
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124341
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 94016978
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94811192
(2S)-2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxamide
CID 95312949
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 41193616
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
CID 50945546
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide (CID 112831740) is 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide is O=C(NCCc1ccc2c(c1)OCCO2)N1CCCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is JSELZFAKAVSBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-17-6-4-16(5-7-17)18-2-1-11-24(18)21(25)23-10-9-15-3-8-19-20(14-15)27-13-12-26-19/h3-8,14,18H,1-2,9-13H2,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide?
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 112831740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).