ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate

C17H20ClN3O2 — CID 3551814

IUPACethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CN1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)14(11-19)12-20-6-8-21(9-7-20)16-10-15(18)5-4-13(16)2/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyBIENBBGGXZBZMV-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate

ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate (PubChem CID 3551814) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate
PubChem CID3551814
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nameethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CN1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)14(11-19)12-20-6-8-21(9-7-20)16-10-15(18)5-4-13(16)2/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyBIENBBGGXZBZMV-UHFFFAOYSA-N
XLogP2.74
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate 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

ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
CID 3842366
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108825411
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate (CID 3551814) is ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CN1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate?
The InChIKey is BIENBBGGXZBZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-3-23-17(22)14(11-19)12-20-6-8-21(9-7-20)16-10-15(18)5-4-13(16)2/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate?
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate has a molecular weight of 333.82 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3551814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).