ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate

C16H23N3O2 — CID 135034117

IUPACethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/N=C(N(C)C)N(C)C)c1ccccc1
InChIInChI=1S/C16H23N3O2/c1-6-21-15(20)12-14(13-10-8-7-9-11-13)17-16(18(2)3)19(4)5/h7-12H,6H2,1-5H3/b14-12+
InChIKeyRJPPHUTYTPKUTC-WYMLVPIESA-N
MW289.38 g/mol
LogP2.07
Rot. Bonds4

About ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate

ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate (PubChem CID 135034117) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate
PubChem CID135034117
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/N=C(N(C)C)N(C)C)c1ccccc1
InChIInChI=1S/C16H23N3O2/c1-6-21-15(20)12-14(13-10-8-7-9-11-13)17-16(18(2)3)19(4)5/h7-12H,6H2,1-5H3/b14-12+
InChIKeyRJPPHUTYTPKUTC-WYMLVPIESA-N
XLogP2.07
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate
CID 178079590
ethyl (E)-3-[[methyl(diphenyl)-λ5-phosphanylidene]amino]-3-phenylprop-2-enoate
CID 101408691
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (E)-4-oxo-4-phenyl-3-trimethylsilylbut-2-enoate
CID 101412880
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
CID 139808760
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate (CID 135034117) is ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate is CCOC(=O)/C=C(/N=C(N(C)C)N(C)C)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate?
The InChIKey is RJPPHUTYTPKUTC-WYMLVPIESA-N. The full InChI is InChI=1S/C16H23N3O2/c1-6-21-15(20)12-14(13-10-8-7-9-11-13)17-16(18(2)3)19(4)5/h7-12H,6H2,1-5H3/b14-12+.
What are the key properties of ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate?
ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 135034117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).