1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C17H33N3O3 — CID 72854038

IUPAC1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOCCC1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1
InChIInChI=1S/C17H33N3O3/c1-18-9-11-19(12-10-18)8-4-16(22)20-7-3-5-17(14-20,15-21)6-13-23-2/h21H,3-15H2,1-2H3
InChIKeyBTVBDUKLTNMPLP-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.26
Rot. Bonds7

About 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 72854038) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID72854038
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOCCC1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1
InChIInChI=1S/C17H33N3O3/c1-18-9-11-19(12-10-18)8-4-16(22)20-7-3-5-17(14-20,15-21)6-13-23-2/h21H,3-15H2,1-2H3
InChIKeyBTVBDUKLTNMPLP-UHFFFAOYSA-N
XLogP0.26
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97132495
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 97131941
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 97147113
[2-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]urea
CID 97136708
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 72914663
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 97141785
(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97130386
3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97127610
3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
CID 97125742
3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 72849133

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 72854038) is 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is COCCC1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is BTVBDUKLTNMPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-18-9-11-19(12-10-18)8-4-16(22)20-7-3-5-17(14-20,15-21)6-13-23-2/h21H,3-15H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 327.47 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 72854038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).