1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one

C16H24N2O4 — CID 10980871

IUPAC1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one
SMILESCOc1ccc(CNCC(O)CN2CCCC2=O)cc1OC
InChIInChI=1S/C16H24N2O4/c1-21-14-6-5-12(8-15(14)22-2)9-17-10-13(19)11-18-7-3-4-16(18)20/h5-6,8,13,17,19H,3-4,7,9-11H2,1-2H3
InChIKeyVUGZZIHFBUIMCJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.78
Rot. Bonds8

About 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one

1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 10980871) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID10980871
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one
SMILESCOc1ccc(CNCC(O)CN2CCCC2=O)cc1OC
InChIInChI=1S/C16H24N2O4/c1-21-14-6-5-12(8-15(14)22-2)9-17-10-13(19)11-18-7-3-4-16(18)20/h5-6,8,13,17,19H,3-4,7,9-11H2,1-2H3
InChIKeyVUGZZIHFBUIMCJ-UHFFFAOYSA-N
XLogP0.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051
1-[(2S)-2-hydroxy-3-[(4-phenylphenyl)methylamino]propyl]pyrrolidin-2-one
CID 95590635
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile
CID 49248820
1-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 166187432
1-[2-amino-2-(3,4-dimethoxyphenyl)ethyl]piperidin-2-one
CID 43212285
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108891289
1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981
1-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 166247218

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one (CID 10980871) is 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one is COc1ccc(CNCC(O)CN2CCCC2=O)cc1OC.
What is the InChIKey of 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is VUGZZIHFBUIMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-21-14-6-5-12(8-15(14)22-2)9-17-10-13(19)11-18-7-3-4-16(18)20/h5-6,8,13,17,19H,3-4,7,9-11H2,1-2H3.
What are the key properties of 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 308.38 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 10980871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).