3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one

C16H20Cl2N2O — CID 126793281

IUPAC3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H20Cl2N2O/c1-19-10-12-4-3-9-20(11-12)15(21)8-7-13-5-2-6-14(17)16(13)18/h2,5-8,12,19H,3-4,9-11H2,1H3
InChIKeyPCSHBKMAVVPSRT-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.46
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one

3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 126793281) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID126793281
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.25 g/mol
Exact Mass326.10
IUPAC Name3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H20Cl2N2O/c1-19-10-12-4-3-9-20(11-12)15(21)8-7-13-5-2-6-14(17)16(13)18/h2,5-8,12,19H,3-4,9-11H2,1H3
InChIKeyPCSHBKMAVVPSRT-UHFFFAOYSA-N
XLogP3.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126783309
1-[3-(methylaminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one;hydrochloride
CID 126789910
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
(2-chloro-6-methoxyphenyl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688075
(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 55564539
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one (CID 126793281) is 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one is CNCC1CCCN(C(=O)C=Cc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PCSHBKMAVVPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O/c1-19-10-12-4-3-9-20(11-12)15(21)8-7-13-5-2-6-14(17)16(13)18/h2,5-8,12,19H,3-4,9-11H2,1H3.
What are the key properties of 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one?
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 327.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126793281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).