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

C17H21NO4 — CID 6373817

IUPACdimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1ccc(C)cc1
InChIInChI=1S/C17H21NO4/c1-12-5-7-14(8-6-12)11-18-13(2)15(17(20)22-4)9-10-16(19)21-3/h5-10,18H,11H2,1-4H3/b10-9+,15-13+
InChIKeyBINMSDBRKRQWOB-PANOFWHVSA-N
MW303.36 g/mol
LogP2.26
Rot. Bonds6

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

dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate (PubChem CID 6373817) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate
PubChem CID6373817
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1ccc(C)cc1
InChIInChI=1S/C17H21NO4/c1-12-5-7-14(8-6-12)11-18-13(2)15(17(20)22-4)9-10-16(19)21-3/h5-10,18H,11H2,1-4H3/b10-9+,15-13+
InChIKeyBINMSDBRKRQWOB-PANOFWHVSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyanophenyl)methylamino]ethylidene]pent-2-enedioate
CID 88925717
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
4-[(4-methylphenyl)methylamino]pent-3-en-2-one
CID 4854696
dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
CID 86714162
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
[4-(hydroxymethyl)phenyl] N-[(4-methylphenyl)methyl]carbamate
CID 21130773
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
N-benzylacetamide;toluene
CID 175498463

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate (CID 6373817) is dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate is COC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1ccc(C)cc1.
What is the InChIKey of dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate?
The InChIKey is BINMSDBRKRQWOB-PANOFWHVSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12-5-7-14(8-6-12)11-18-13(2)15(17(20)22-4)9-10-16(19)21-3/h5-10,18H,11H2,1-4H3/b10-9+,15-13+.
What are the key properties of dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate?
dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate has a molecular weight of 303.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate is sourced from PubChem (CID 6373817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).