5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

C25H25ClN2O3 — CID 45210493

IUPAC5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H25ClN2O3/c26-22-13-24-23(30-16-31-24)12-19(22)14-27-11-10-20-8-9-25(29)28(20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,27H,8-11,14-16H2
InChIKeyUJIXQSHLCGGCHT-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.89
Rot. Bonds7

About 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one (PubChem CID 45210493) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
PubChem CID45210493
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H25ClN2O3/c26-22-13-24-23(30-16-31-24)12-19(22)14-27-11-10-20-8-9-25(29)28(20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,27H,8-11,14-16H2
InChIKeyUJIXQSHLCGGCHT-UHFFFAOYSA-N
XLogP4.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
CID 42371726
(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
CID 26321183
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26342827
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 45249274
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 26317065
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
CID 42431491
methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 42237194
1-[(2-chlorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45176405
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one
CID 42378608
(5R)-1-[(3-fluorophenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42377292
1-[2-(2-chlorophenyl)ethyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45174372

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one (CID 45210493) is 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one is O=C1CCC(CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc2ccccc12.
What is the InChIKey of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is UJIXQSHLCGGCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c26-22-13-24-23(30-16-31-24)12-19(22)14-27-11-10-20-8-9-25(29)28(20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,27H,8-11,14-16H2.
What are the key properties of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 436.94 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 45210493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).