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

C22H27ClN2O3 — CID 48826332

IUPAC1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESCCOc1cc(CNC(C)c2ccc(N3CCCC3=O)cc2)cc(Cl)c1OC
InChIInChI=1S/C22H27ClN2O3/c1-4-28-20-13-16(12-19(23)22(20)27-3)14-24-15(2)17-7-9-18(10-8-17)25-11-5-6-21(25)26/h7-10,12-13,15,24H,4-6,11,14H2,1-3H3
InChIKeyXYKNMYGEMHXXJD-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.72
Rot. Bonds8

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

1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 48826332) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
PubChem CID48826332
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESCCOc1cc(CNC(C)c2ccc(N3CCCC3=O)cc2)cc(Cl)c1OC
InChIInChI=1S/C22H27ClN2O3/c1-4-28-20-13-16(12-19(23)22(20)27-3)14-24-15(2)17-7-9-18(10-8-17)25-11-5-6-21(25)26/h7-10,12-13,15,24H,4-6,11,14H2,1-3H3
InChIKeyXYKNMYGEMHXXJD-UHFFFAOYSA-N
XLogP4.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 48826366
1-[4-[[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 26690458
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
1-[4-[(1S)-1-[(2-ethoxy-3-pyridinyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97229902
1-[3-[1-[(2-chloro-6-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 126798109
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46486165
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
1-[4-[1-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 166198033
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128
1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97258229

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one (CID 48826332) is 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one is CCOc1cc(CNC(C)c2ccc(N3CCCC3=O)cc2)cc(Cl)c1OC.
What is the InChIKey of 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is XYKNMYGEMHXXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-4-28-20-13-16(12-19(23)22(20)27-3)14-24-15(2)17-7-9-18(10-8-17)25-11-5-6-21(25)26/h7-10,12-13,15,24H,4-6,11,14H2,1-3H3.
What are the key properties of 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 402.92 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 48826332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).