3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one

C24H30N2O3 — CID 176732211

IUPAC3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)c1ccc(OCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-25-15-17-26(18-16-25)14-5-19-29-22-11-8-20(9-12-22)23(27)13-10-21-6-3-4-7-24(21)28-2/h3-4,6-13H,5,14-19H2,1-2H3
InChIKeyFMKAXHGITICNOA-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.61
Rot. Bonds9

About 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one

3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one (PubChem CID 176732211) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
PubChem CID176732211
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)c1ccc(OCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-25-15-17-26(18-16-25)14-5-19-29-22-11-8-20(9-12-22)23(27)13-10-21-6-3-4-7-24(21)28-2/h3-4,6-13H,5,14-19H2,1-2H3
InChIKeyFMKAXHGITICNOA-UHFFFAOYSA-N
XLogP3.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155548738
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
CID 71812184
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
CID 24874230
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl] prop-2-enoate
CID 102475466
2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
CID 150978242
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one (CID 176732211) is 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one is COc1ccccc1C=CC(=O)c1ccc(OCCCN2CCN(C)CC2)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one?
The InChIKey is FMKAXHGITICNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-25-15-17-26(18-16-25)14-5-19-29-22-11-8-20(9-12-22)23(27)13-10-21-6-3-4-7-24(21)28-2/h3-4,6-13H,5,14-19H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one?
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 176732211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).