[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone

C23H30N2O3 — CID 118782589

IUPAC[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
SMILESCOc1c(C)cc(-c2cccc(C(=O)N3CCC(O)(CN(C)C)C3)c2)cc1C
InChIInChI=1S/C23H30N2O3/c1-16-11-20(12-17(2)21(16)28-5)18-7-6-8-19(13-18)22(26)25-10-9-23(27,15-25)14-24(3)4/h6-8,11-13,27H,9-10,14-15H2,1-5H3
InChIKeyDJDVETWSCCXCSW-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.12
Rot. Bonds5

About [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone (PubChem CID 118782589) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
PubChem CID118782589
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
SMILESCOc1c(C)cc(-c2cccc(C(=O)N3CCC(O)(CN(C)C)C3)c2)cc1C
InChIInChI=1S/C23H30N2O3/c1-16-11-20(12-17(2)21(16)28-5)18-7-6-8-19(13-18)22(26)25-10-9-23(27,15-25)14-24(3)4/h6-8,11-13,27H,9-10,14-15H2,1-5H3
InChIKeyDJDVETWSCCXCSW-UHFFFAOYSA-N
XLogP3.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99931569
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 95706997
[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 95720301
4-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 95720033
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
CID 175645431
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
CID 126450683
2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126423979
[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 125435955
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1,2-dimethylindol-3-yl)methanone
CID 124996348
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 77092444

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone (CID 118782589) is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone is COc1c(C)cc(-c2cccc(C(=O)N3CCC(O)(CN(C)C)C3)c2)cc1C.
What is the InChIKey of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone?
The InChIKey is DJDVETWSCCXCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-11-20(12-17(2)21(16)28-5)18-7-6-8-19(13-18)22(26)25-10-9-23(27,15-25)14-24(3)4/h6-8,11-13,27H,9-10,14-15H2,1-5H3.
What are the key properties of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone?
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone has a molecular weight of 382.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone is sourced from PubChem (CID 118782589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).