3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

C23H27NO3 — CID 1188932

IUPAC3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCC(C)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C23H27NO3/c1-18-12-14-24(15-13-18)23(25)11-9-19-8-10-21(22(16-19)26-2)27-17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyOCSHFXNKYCDFLV-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.55
Rot. Bonds6

About 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 1188932) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID1188932
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCC(C)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C23H27NO3/c1-18-12-14-24(15-13-18)23(25)11-9-19-8-10-21(22(16-19)26-2)27-17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyOCSHFXNKYCDFLV-UHFFFAOYSA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
N-benzyl-1-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 38062485
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 175170702
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (CID 1188932) is 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is COc1cc(C=CC(=O)N2CCC(C)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is OCSHFXNKYCDFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-18-12-14-24(15-13-18)23(25)11-9-19-8-10-21(22(16-19)26-2)27-17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3.
What are the key properties of 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 365.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 1188932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).