1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one

C16H31N3O2 — CID 81047244

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CC(O)CC1CN(C)C)C1CCCNC1
InChIInChI=1S/C16H31N3O2/c1-12(13-5-4-6-17-9-13)7-16(21)19-11-15(20)8-14(19)10-18(2)3/h12-15,17,20H,4-11H2,1-3H3
InChIKeyXGOKSQCMTFQQPV-UHFFFAOYSA-N
MW297.44 g/mol
LogP0.54
Rot. Bonds5

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 81047244) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID81047244
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CC(O)CC1CN(C)C)C1CCCNC1
InChIInChI=1S/C16H31N3O2/c1-12(13-5-4-6-17-9-13)7-16(21)19-11-15(20)8-14(19)10-18(2)3/h12-15,17,20H,4-11H2,1-3H3
InChIKeyXGOKSQCMTFQQPV-UHFFFAOYSA-N
XLogP0.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81043659
4-methyl-1-(3-piperidin-3-ylbutanoyl)piperidine-2-carboxylic acid
CID 115867435
N,N-dimethyl-1-(3-piperidin-3-ylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119697659
2-[1-(3-piperidin-3-ylbutanoyl)pyrrolidin-2-yl]acetic acid
CID 81043675
1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119792024
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81464236
1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119785155
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 81044719
3-piperidin-3-ylbutanoic acid
CID 71691534
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671933
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 81047244) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CC(O)CC1CN(C)C)C1CCCNC1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is XGOKSQCMTFQQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(13-5-4-6-17-9-13)7-16(21)19-11-15(20)8-14(19)10-18(2)3/h12-15,17,20H,4-11H2,1-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 297.44 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 81047244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).