1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one

C24H30ClN3O3 — CID 54427992

IUPAC1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H30ClN3O3/c1-26(2)11-10-24(30)19-6-8-23(9-7-19)31-18-22(29)17-27-12-14-28(15-13-27)21-5-3-4-20(25)16-21/h3-11,16,22,29H,12-15,17-18H2,1-2H3
InChIKeyWFMDZUKYHDOPHH-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.16
Rot. Bonds9

About 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one

1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 54427992) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID54427992
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H30ClN3O3/c1-26(2)11-10-24(30)19-6-8-23(9-7-19)31-18-22(29)17-27-12-14-28(15-13-27)21-5-3-4-20(25)16-21/h3-11,16,22,29H,12-15,17-18H2,1-2H3
InChIKeyWFMDZUKYHDOPHH-UHFFFAOYSA-N
XLogP3.16
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 42584575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one (CID 54427992) is 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is WFMDZUKYHDOPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-26(2)11-10-24(30)19-6-8-23(9-7-19)31-18-22(29)17-27-12-14-28(15-13-27)21-5-3-4-20(25)16-21/h3-11,16,22,29H,12-15,17-18H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one?
1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 443.98 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 54427992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).