1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one

C21H25BrN2O3 — CID 26690458

IUPAC1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
SMILESCCOc1cc(CNCc2ccc(N3CCCC3=O)cc2)cc(Br)c1OC
InChIInChI=1S/C21H25BrN2O3/c1-3-27-19-12-16(11-18(22)21(19)26-2)14-23-13-15-6-8-17(9-7-15)24-10-4-5-20(24)25/h6-9,11-12,23H,3-5,10,13-14H2,1-2H3
InChIKeyMGVCUFTVLSBNBU-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.27
Rot. Bonds8

About 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one

1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 26690458) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
PubChem CID26690458
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
SMILESCCOc1cc(CNCc2ccc(N3CCCC3=O)cc2)cc(Br)c1OC
InChIInChI=1S/C21H25BrN2O3/c1-3-27-19-12-16(11-18(22)21(19)26-2)14-23-13-15-6-8-17(9-7-15)24-10-4-5-20(24)25/h6-9,11-12,23H,3-5,10,13-14H2,1-2H3
InChIKeyMGVCUFTVLSBNBU-UHFFFAOYSA-N
XLogP4.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 48826332
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46486165
1-[4-(propylaminomethyl)phenyl]pyrrolidin-2-one
CID 28658925
1-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 26690069
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212247
1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
CID 60697157
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
3,4-dimethoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588467
4-ethoxy-3-methoxy-N'-[4-(2-oxopyrrolidin-1-yl)benzoyl]benzohydrazide
CID 7780107

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one (CID 26690458) is 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one is CCOc1cc(CNCc2ccc(N3CCCC3=O)cc2)cc(Br)c1OC.
What is the InChIKey of 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is MGVCUFTVLSBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-3-27-19-12-16(11-18(22)21(19)26-2)14-23-13-15-6-8-17(9-7-15)24-10-4-5-20(24)25/h6-9,11-12,23H,3-5,10,13-14H2,1-2H3.
What are the key properties of 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 433.35 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 26690458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).