1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride

C14H27ClN2O3 — CID 119564455

IUPAC1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCOC2CCOCC2)CC(C)N1.Cl
InChIInChI=1S/C14H26N2O3.ClH/c1-11-9-16(10-12(2)15-11)14(17)5-8-19-13-3-6-18-7-4-13;/h11-13,15H,3-10H2,1-2H3;1H
InChIKeyQYFLGJIYRWFEHS-UHFFFAOYSA-N
MW306.83 g/mol
LogP1.20
Rot. Bonds4

About 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride

1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride (PubChem CID 119564455) has the molecular formula C14H27ClN2O3 and a molecular weight of 306.83 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride
PubChem CID119564455
Molecular FormulaC14H27ClN2O3
Molecular Weight306.83 g/mol
Exact Mass306.17
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCOC2CCOCC2)CC(C)N1.Cl
InChIInChI=1S/C14H26N2O3.ClH/c1-11-9-16(10-12(2)15-11)14(17)5-8-19-13-3-6-18-7-4-13;/h11-13,15H,3-10H2,1-2H3;1H
InChIKeyQYFLGJIYRWFEHS-UHFFFAOYSA-N
XLogP1.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.83
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(oxan-4-yloxy)propan-1-one
CID 120817284
6-[3-(oxan-4-yloxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514759
1-(3,5-dimethylpiperazin-1-yl)-4,4-dimethylpentan-1-one;hydrochloride
CID 119564749
(3aS,6aR)-2-[3-(oxan-4-yloxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682088
4-(3-piperidin-4-yloxypropanoyl)morpholine-2-carbonitrile
CID 79674139
1-(4-methylpiperazin-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 55251851
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-3-(oxan-4-yloxy)propan-1-one
CID 132971515
1-(4-methylazepan-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 63904324
1-(azepan-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 55251949
3-piperidin-4-yloxy-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115905128
(3,5-dimethylpiperazin-1-yl)-(oxolan-3-yl)methanone
CID 63872887

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride (CID 119564455) is 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride is CC1CN(C(=O)CCOC2CCOCC2)CC(C)N1.Cl.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride?
The InChIKey is QYFLGJIYRWFEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.ClH/c1-11-9-16(10-12(2)15-11)14(17)5-8-19-13-3-6-18-7-4-13;/h11-13,15H,3-10H2,1-2H3;1H.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride?
1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride has a molecular weight of 306.83 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-3-(oxan-4-yloxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119564455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).