1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one

C24H31BrN2O3 — CID 17212247

IUPAC1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCCOc1cc(CNCCCN2CCCC2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H31BrN2O3/c1-3-29-22-15-20(16-26-11-5-13-27-12-4-6-23(27)28)14-21(25)24(22)30-17-19-9-7-18(2)8-10-19/h7-10,14-15,26H,3-6,11-13,16-17H2,1-2H3
InChIKeyCMVILFCIVKDDCQ-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.84
Rot. Bonds11

About 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 17212247) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID17212247
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCCOc1cc(CNCCCN2CCCC2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H31BrN2O3/c1-3-29-22-15-20(16-26-11-5-13-27-12-4-6-23(27)28)14-21(25)24(22)30-17-19-9-7-18(2)8-10-19/h7-10,14-15,26H,3-6,11-13,16-17H2,1-2H3
InChIKeyCMVILFCIVKDDCQ-UHFFFAOYSA-N
XLogP4.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055302
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 17210645
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722087
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212068
1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one (CID 17212247) is 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one is CCOc1cc(CNCCCN2CCCC2=O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is CMVILFCIVKDDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-3-29-22-15-20(16-26-11-5-13-27-12-4-6-23(27)28)14-21(25)24(22)30-17-19-9-7-18(2)8-10-19/h7-10,14-15,26H,3-6,11-13,16-17H2,1-2H3.
What are the key properties of 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 475.43 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 17212247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).