3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one

C20H28ClNO3 — CID 75981658

IUPAC3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)C=Cc1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C20H28ClNO3/c1-5-16-8-6-7-11-22(16)19(23)10-9-15-12-17(21)20(25-14(2)3)18(13-15)24-4/h9-10,12-14,16H,5-8,11H2,1-4H3
InChIKeyFMSAKJTYWXMLQH-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.94
Rot. Bonds6

About 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one

3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 75981658) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
PubChem CID75981658
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)C=Cc1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C20H28ClNO3/c1-5-16-8-6-7-11-22(16)19(23)10-9-15-12-17(21)20(25-14(2)3)18(13-15)24-4/h9-10,12-14,16H,5-8,11H2,1-4H3
InChIKeyFMSAKJTYWXMLQH-UHFFFAOYSA-N
XLogP4.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.94
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

3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75981533
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804800
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8564719
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42982723
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one (CID 75981658) is 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one is CCC1CCCCN1C(=O)C=Cc1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is FMSAKJTYWXMLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-5-16-8-6-7-11-22(16)19(23)10-9-15-12-17(21)20(25-14(2)3)18(13-15)24-4/h9-10,12-14,16H,5-8,11H2,1-4H3.
What are the key properties of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 365.90 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 75981658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).