1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C17H26N2O3 — CID 56896304

IUPAC1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCC(O)(CN(C)C)C1
InChIInChI=1S/C17H26N2O3/c1-18(2)12-17(21)10-11-19(13-17)16(20)9-8-14-6-4-5-7-15(14)22-3/h4-7,21H,8-13H2,1-3H3
InChIKeyCMHVQFHPNDJPLL-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.15
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 56896304) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID56896304
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCC(O)(CN(C)C)C1
InChIInChI=1S/C17H26N2O3/c1-18(2)12-17(21)10-11-19(13-17)16(20)9-8-14-6-4-5-7-15(14)22-3/h4-7,21H,8-13H2,1-3H3
InChIKeyCMHVQFHPNDJPLL-UHFFFAOYSA-N
XLogP1.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 124968832
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 56910649
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
CID 95720649
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 125012347
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 99787961
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72906837
(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 162633984
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 124983809
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 56896304) is 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CCC(O)(CN(C)C)C1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is CMHVQFHPNDJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18(2)12-17(21)10-11-19(13-17)16(20)9-8-14-6-4-5-7-15(14)22-3/h4-7,21H,8-13H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 306.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 56896304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).