(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one

C18H25ClN2O3 — CID 122147966

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCN(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-20-12-13-6-8-21(9-7-13)17(22)5-4-14-10-15(19)18(24-3)16(11-14)23-2/h4-5,10-11,13,20H,6-9,12H2,1-3H3/b5-4+
InChIKeyYZKMSUVPQORVMW-SNAWJCMRSA-N
MW352.86 g/mol
LogP2.83
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 122147966) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID122147966
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCN(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-20-12-13-6-8-21(9-7-13)17(22)5-4-14-10-15(19)18(24-3)16(11-14)23-2/h4-5,10-11,13,20H,6-9,12H2,1-3H3/b5-4+
InChIKeyYZKMSUVPQORVMW-SNAWJCMRSA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 126773903
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
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
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one (CID 122147966) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one is CNCC1CCN(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)CC1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YZKMSUVPQORVMW-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-20-12-13-6-8-21(9-7-13)17(22)5-4-14-10-15(19)18(24-3)16(11-14)23-2/h4-5,10-11,13,20H,6-9,12H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 352.86 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122147966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).