dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate

C18H23ClN2O4 — CID 168570701

IUPACdimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCCC2C)c(Cl)c1)C(=O)OC
InChIInChI=1S/C18H23ClN2O4/c1-12-6-4-5-9-21(12)16-8-7-13(10-14(16)19)20-15(18(23)25-3)11-17(22)24-2/h7-8,10-12,20H,4-6,9H2,1-3H3/b15-11+
InChIKeyGCRJHDNCMGMOKD-RVDMUPIBSA-N
MW366.85 g/mol
LogP3.36
Rot. Bonds5

About dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate (PubChem CID 168570701) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate
PubChem CID168570701
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Namedimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCCC2C)c(Cl)c1)C(=O)OC
InChIInChI=1S/C18H23ClN2O4/c1-12-6-4-5-9-21(12)16-8-7-13(10-14(16)19)20-15(18(23)25-3)11-17(22)24-2/h7-8,10-12,20H,4-6,9H2,1-3H3/b15-11+
InChIKeyGCRJHDNCMGMOKD-RVDMUPIBSA-N
XLogP3.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate 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

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
3-chloro-N-methyl-4-(2-methylpiperidin-1-yl)aniline
CID 91677014
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168568582
N-[3-amino-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 100803366
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate (CID 168570701) is dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N2CCCCC2C)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate?
The InChIKey is GCRJHDNCMGMOKD-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-12-6-4-5-9-21(12)16-8-7-13(10-14(16)19)20-15(18(23)25-3)11-17(22)24-2/h7-8,10-12,20H,4-6,9H2,1-3H3/b15-11+.
What are the key properties of dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate has a molecular weight of 366.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168570701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).