diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate

C21H25ClN4O4 — CID 3842366

IUPACdiethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
SMILESCCOC(=O)C(C#N)=CC(C(=O)OCC)=C(N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-3-29-20(27)15(14-23)13-18(21(28)30-4-2)19(24)26-11-9-25(10-12-26)17-7-5-16(22)6-8-17/h5-8,13H,3-4,9-12,24H2,1-2H3
InChIKeyONIARHQTYYAYGD-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.21
Rot. Bonds7

About diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate

diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate (PubChem CID 3842366) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate.

Molecular Properties

Compound Namediethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
PubChem CID3842366
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Namediethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
SMILESCCOC(=O)C(C#N)=CC(C(=O)OCC)=C(N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-3-29-20(27)15(14-23)13-18(21(28)30-4-2)19(24)26-11-9-25(10-12-26)17-7-5-16(22)6-8-17/h5-8,13H,3-4,9-12,24H2,1-2H3
InChIKeyONIARHQTYYAYGD-UHFFFAOYSA-N
XLogP2.21
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
CID 14687156
ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
CID 4986435
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate
CID 3551814
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate?
The IUPAC name of diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate (CID 3842366) is diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate.
What is the SMILES notation for diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate?
The canonical SMILES for diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate is CCOC(=O)C(C#N)=CC(C(=O)OCC)=C(N)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate?
The InChIKey is ONIARHQTYYAYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-3-29-20(27)15(14-23)13-18(21(28)30-4-2)19(24)26-11-9-25(10-12-26)17-7-5-16(22)6-8-17/h5-8,13H,3-4,9-12,24H2,1-2H3.
What are the key properties of diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate?
diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate has a molecular weight of 432.91 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate is sourced from PubChem (CID 3842366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).