(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one

C20H27ClN2O3 — CID 21031148

IUPAC(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(N3CCCC3)CC2)c(Cl)c1OC
InChIInChI=1S/C20H27ClN2O3/c1-25-17-7-5-15(19(21)20(17)26-2)6-8-18(24)23-13-9-16(10-14-23)22-11-3-4-12-22/h5-8,16H,3-4,9-14H2,1-2H3/b8-6+
InChIKeyCFBRRVGOQVDVBK-SOFGYWHQSA-N
MW378.90 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 21031148) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID21031148
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(N3CCCC3)CC2)c(Cl)c1OC
InChIInChI=1S/C20H27ClN2O3/c1-25-17-7-5-15(19(21)20(17)26-2)6-8-18(24)23-13-9-16(10-14-23)22-11-3-4-12-22/h5-8,16H,3-4,9-14H2,1-2H3/b8-6+
InChIKeyCFBRRVGOQVDVBK-SOFGYWHQSA-N
XLogP3.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 69021660
3-[1-[3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3868733
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
CID 69022271
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 2774974
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one (CID 21031148) is (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(N3CCCC3)CC2)c(Cl)c1OC.
What is the InChIKey of (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is CFBRRVGOQVDVBK-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-25-17-7-5-15(19(21)20(17)26-2)6-8-18(24)23-13-9-16(10-14-23)22-11-3-4-12-22/h5-8,16H,3-4,9-14H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 378.90 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 21031148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).