1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one

C22H26ClFN2O3 — CID 17212265

IUPAC1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cccc(CNCCCN2CCCC2=O)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C22H26ClFN2O3/c1-28-20-6-2-5-16(14-25-10-4-12-26-11-3-7-21(26)27)22(20)29-15-17-8-9-18(24)13-19(17)23/h2,5-6,8-9,13,25H,3-4,7,10-12,14-15H2,1H3
InChIKeyYCIRPGBPSLVSOQ-UHFFFAOYSA-N
MW420.91 g/mol
LogP4.17
Rot. Bonds10

About 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 17212265) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID17212265
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cccc(CNCCCN2CCCC2=O)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C22H26ClFN2O3/c1-28-20-6-2-5-16(14-25-10-4-12-26-11-3-7-21(26)27)22(20)29-15-17-8-9-18(24)13-19(17)23/h2,5-6,8-9,13,25H,3-4,7,10-12,14-15H2,1H3
InChIKeyYCIRPGBPSLVSOQ-UHFFFAOYSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.17
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

1-[3-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211934
1-[3-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211958
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66534802
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine
CID 17056803
1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66530925
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
1-[3-[(3,5-dichloro-2-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 17212153
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187873
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one (CID 17212265) is 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one is COc1cccc(CNCCCN2CCCC2=O)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is YCIRPGBPSLVSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-28-20-6-2-5-16(14-25-10-4-12-26-11-3-7-21(26)27)22(20)29-15-17-8-9-18(24)13-19(17)23/h2,5-6,8-9,13,25H,3-4,7,10-12,14-15H2,1H3.
What are the key properties of 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 420.91 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 17212265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).