(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide

C12H13N3O2 — CID 793537

IUPAC(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide
SMILESCOc1ccc(N/C(C)=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C12H13N3O2/c1-8(11(7-13)12(14)16)15-9-3-5-10(17-2)6-4-9/h3-6,15H,1-2H3,(H2,14,16)/b11-8+
InChIKeyLYTQVYDRODJKFH-DHZHZOJOSA-N
MW231.25 g/mol
LogP1.39
Rot. Bonds4

About (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide

(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide (PubChem CID 793537) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide
PubChem CID793537
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide
SMILESCOc1ccc(N/C(C)=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C12H13N3O2/c1-8(11(7-13)12(14)16)15-9-3-5-10(17-2)6-4-9/h3-6,15H,1-2H3,(H2,14,16)/b11-8+
InChIKeyLYTQVYDRODJKFH-DHZHZOJOSA-N
XLogP1.39
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
1,3-bis(4-methoxyphenyl)urea
CID 139045428
(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
(Z)-3-amino-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 70560556
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367
1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
CID 51050088

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide (CID 793537) is (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide is COc1ccc(N/C(C)=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide?
The InChIKey is LYTQVYDRODJKFH-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(11(7-13)12(14)16)15-9-3-5-10(17-2)6-4-9/h3-6,15H,1-2H3,(H2,14,16)/b11-8+.
What are the key properties of (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide?
(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide has a molecular weight of 231.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxyanilino)but-2-enamide is sourced from PubChem (CID 793537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).