diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate

C19H27N3O4 — CID 86628012

IUPACdiethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(N2CCN(C)CC2)cc1)C(=O)OCC
InChIInChI=1S/C19H27N3O4/c1-4-25-18(23)17(19(24)26-5-2)14-20-15-6-8-16(9-7-15)22-12-10-21(3)11-13-22/h6-9,14,20H,4-5,10-13H2,1-3H3
InChIKeyMMRWCFRIPQYCRZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.86
Rot. Bonds7

About diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate

diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate (PubChem CID 86628012) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
PubChem CID86628012
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namediethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(N2CCN(C)CC2)cc1)C(=O)OCC
InChIInChI=1S/C19H27N3O4/c1-4-25-18(23)17(19(24)26-5-2)14-20-15-6-8-16(9-7-15)22-12-10-21(3)11-13-22/h6-9,14,20H,4-5,10-13H2,1-3H3
InChIKeyMMRWCFRIPQYCRZ-UHFFFAOYSA-N
XLogP1.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
ethyl N-[6-[4-(4-methylpiperazin-1-yl)anilino]pyridazin-3-yl]carbamate
CID 113049859
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 22692234
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate (CID 86628012) is diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(N2CCN(C)CC2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate?
The InChIKey is MMRWCFRIPQYCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-25-18(23)17(19(24)26-5-2)14-20-15-6-8-16(9-7-15)22-12-10-21(3)11-13-22/h6-9,14,20H,4-5,10-13H2,1-3H3.
What are the key properties of diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate?
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate has a molecular weight of 361.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate is sourced from PubChem (CID 86628012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).