ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate

C14H15N3O3 — CID 170190473

IUPACethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)12(8-15)13(16)10-4-6-11(7-5-10)17-9(2)18/h4-7H,3,16H2,1-2H3,(H,17,18)/b13-12-
InChIKeyVTTDKFIXMOCMOM-SEYXRHQNSA-N
MW273.29 g/mol
LogP1.40
Rot. Bonds4

About ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate

ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate (PubChem CID 170190473) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
PubChem CID170190473
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)12(8-15)13(16)10-4-6-11(7-5-10)17-9(2)18/h4-7H,3,16H2,1-2H3,(H,17,18)/b13-12-
InChIKeyVTTDKFIXMOCMOM-SEYXRHQNSA-N
XLogP1.40
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate
CID 170190483
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
CID 70585868
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
CID 10593014
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate (CID 170190473) is ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(\N)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate?
The InChIKey is VTTDKFIXMOCMOM-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-20-14(19)12(8-15)13(16)10-4-6-11(7-5-10)17-9(2)18/h4-7H,3,16H2,1-2H3,(H,17,18)/b13-12-.
What are the key properties of ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate?
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate is sourced from PubChem (CID 170190473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).