1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one

C18H27ClN2O3 — CID 66530925

IUPAC1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
SMILESCCCOc1cc(Cl)c(CNCCCN2CCCC2=O)cc1OC
InChIInChI=1S/C18H27ClN2O3/c1-3-10-24-17-12-15(19)14(11-16(17)23-2)13-20-7-5-9-21-8-4-6-18(21)22/h11-12,20H,3-10,13H2,1-2H3
InChIKeySTJKRDPJPMJLJR-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.24
Rot. Bonds10

About 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one

1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 66530925) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
PubChem CID66530925
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
SMILESCCCOc1cc(Cl)c(CNCCCN2CCCC2=O)cc1OC
InChIInChI=1S/C18H27ClN2O3/c1-3-10-24-17-12-15(19)14(11-16(17)23-2)13-20-7-5-9-21-8-4-6-18(21)22/h11-12,20H,3-10,13H2,1-2H3
InChIKeySTJKRDPJPMJLJR-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.24
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-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66535670
1-[3-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211934
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
1-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212147
1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212265
1-[3-[(5-chloro-2-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212076
1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66534802
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 66530902
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 66538009

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one (CID 66530925) is 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one is CCCOc1cc(Cl)c(CNCCCN2CCCC2=O)cc1OC.
What is the InChIKey of 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is STJKRDPJPMJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-3-10-24-17-12-15(19)14(11-16(17)23-2)13-20-7-5-9-21-8-4-6-18(21)22/h11-12,20H,3-10,13H2,1-2H3.
What are the key properties of 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 354.88 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 66530925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).