4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one

C23H35N3O3 — CID 86958417

IUPAC4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC(C)C(=O)N2CCN(C3CCCN(C)C3)CC2)cc1
InChIInChI=1S/C23H35N3O3/c1-18(27)6-7-20-8-10-22(11-9-20)29-19(2)23(28)26-15-13-25(14-16-26)21-5-4-12-24(3)17-21/h8-11,19,21H,4-7,12-17H2,1-3H3
InChIKeyFCSIMEYSRXDZQD-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.21
Rot. Bonds7

About 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one

4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one (PubChem CID 86958417) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one
PubChem CID86958417
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC(C)C(=O)N2CCN(C3CCCN(C)C3)CC2)cc1
InChIInChI=1S/C23H35N3O3/c1-18(27)6-7-20-8-10-22(11-9-20)29-19(2)23(28)26-15-13-25(14-16-26)21-5-4-12-24(3)17-21/h8-11,19,21H,4-7,12-17H2,1-3H3
InChIKeyFCSIMEYSRXDZQD-UHFFFAOYSA-N
XLogP2.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one with MolForge

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Related Compounds

4-[4-[(2R)-1-[(3R)-3-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one
CID 95598638
4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]butan-2-one
CID 78767059
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenoxy)propan-1-one
CID 42561053
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-phenoxypropan-1-one
CID 42561059
2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43504093
3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
CID 86958356
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
N-cyclohexyl-2-[4-(3-oxobutyl)phenoxy]propanamide
CID 78767064
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536062
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
(2R)-2-[4-(3-oxobutyl)phenoxy]propanamide
CID 28825316

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one?
The IUPAC name of 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one (CID 86958417) is 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one.
What is the SMILES notation for 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one?
The canonical SMILES for 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one is CC(=O)CCc1ccc(OC(C)C(=O)N2CCN(C3CCCN(C)C3)CC2)cc1.
What is the InChIKey of 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one?
The InChIKey is FCSIMEYSRXDZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-18(27)6-7-20-8-10-22(11-9-20)29-19(2)23(28)26-15-13-25(14-16-26)21-5-4-12-24(3)17-21/h8-11,19,21H,4-7,12-17H2,1-3H3.
What are the key properties of 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one?
4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one has a molecular weight of 401.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one is sourced from PubChem (CID 86958417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).