dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate

C17H18N2O4 — CID 88925717

IUPACdimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O4/c1-12(15(17(21)23-3)8-9-16(20)22-2)19-11-14-6-4-13(10-18)5-7-14/h4-9,19H,11H2,1-3H3/b9-8+,15-12+
InChIKeyPSQXHASXMIZTAA-BRBUPDJYSA-N
MW314.34 g/mol
LogP1.82
Rot. Bonds6

About dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate

dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate (PubChem CID 88925717) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate
PubChem CID88925717
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namedimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O4/c1-12(15(17(21)23-3)8-9-16(20)22-2)19-11-14-6-4-13(10-18)5-7-14/h4-9,19H,11H2,1-3H3/b9-8+,15-12+
InChIKeyPSQXHASXMIZTAA-BRBUPDJYSA-N
XLogP1.82
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate
CID 6373817
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
N-[(4-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847790
methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate
CID 54458917
N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215075
2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate (CID 88925717) is dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate is COC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1ccc(C#N)cc1.
What is the InChIKey of dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate?
The InChIKey is PSQXHASXMIZTAA-BRBUPDJYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(15(17(21)23-3)8-9-16(20)22-2)19-11-14-6-4-13(10-18)5-7-14/h4-9,19H,11H2,1-3H3/b9-8+,15-12+.
What are the key properties of dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate?
dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate has a molecular weight of 314.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4E)-4-[1-[(4-cyanophenyl)methylamino]ethylidene]pent-2-enedioate is sourced from PubChem (CID 88925717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).