2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid

C17H33N3O5 — CID 175652973

IUPAC2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid
SMILESCC(NCCCN(C)C)C(=O)N1C(C)CCCC1C.O=C(O)C(=O)O
InChIInChI=1S/C15H31N3O.C2H2O4/c1-12-8-6-9-13(2)18(12)15(19)14(3)16-10-7-11-17(4)5;3-1(4)2(5)6/h12-14,16H,6-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyOSMZSLGFUXIXBH-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.86
Rot. Bonds6

About 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid

2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid (PubChem CID 175652973) has the molecular formula C17H33N3O5 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid
PubChem CID175652973
Molecular FormulaC17H33N3O5
Molecular Weight359.47 g/mol
Exact Mass359.24
IUPAC Name2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid
SMILESCC(NCCCN(C)C)C(=O)N1C(C)CCCC1C.O=C(O)C(=O)O
InChIInChI=1S/C15H31N3O.C2H2O4/c1-12-8-6-9-13(2)18(12)15(19)14(3)16-10-7-11-17(4)5;3-1(4)2(5)6/h12-14,16H,6-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyOSMZSLGFUXIXBH-UHFFFAOYSA-N
XLogP0.86
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 7437376
(2R)-2-[2-(diethylamino)ethylamino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7437328
acetic acid;N-cyclopentadecyl-N',N'-dimethylpropane-1,3-diamine
CID 67913130
4-[(2,6-dimethylpiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43329817
2,2-dichloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3699318
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methoxypropan-1-one
CID 103715028
N-carbamoyl-2-[3-(dimethylamino)propylamino]propanamide
CID 43086025
N-(1-cyclobutylpropan-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 115705382
2-[3-(2-methylpiperidin-1-yl)propylamino]-1-piperidin-1-ylpropan-1-one
CID 43085200
N,N-dimethyl-2-[3-(2-methylpiperidin-1-yl)propylamino]propanamide
CID 43086437
N',N'-dimethyl-N-(3-methylbut-3-en-2-yl)propane-1,3-diamine
CID 126690242
1-(2,6-dimethylpiperidin-1-yl)-2-[(2-hydroxy-1-phenylethyl)amino]propan-1-one
CID 75501620

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid (CID 175652973) is 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid is CC(NCCCN(C)C)C(=O)N1C(C)CCCC1C.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid?
The InChIKey is OSMZSLGFUXIXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.C2H2O4/c1-12-8-6-9-13(2)18(12)15(19)14(3)16-10-7-11-17(4)5;3-1(4)2(5)6/h12-14,16H,6-11H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid?
2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid has a molecular weight of 359.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid is sourced from PubChem (CID 175652973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).