ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate

C14H15N3O4 — CID 3759870

IUPACethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(OC)cc1
InChIInChI=1S/C14H15N3O4/c1-3-21-14(19)17-13(18)10(8-15)9-16-11-4-6-12(20-2)7-5-11/h4-7,9,16H,3H2,1-2H3,(H,17,18,19)
InChIKeyBPALQSKBEZDFPE-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.79
Rot. Bonds5

About ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate

ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate (PubChem CID 3759870) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
PubChem CID3759870
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(OC)cc1
InChIInChI=1S/C14H15N3O4/c1-3-21-14(19)17-13(18)10(8-15)9-16-11-4-6-12(20-2)7-5-11/h4-7,9,16H,3H2,1-2H3,(H,17,18,19)
InChIKeyBPALQSKBEZDFPE-UHFFFAOYSA-N
XLogP1.79
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate (CID 3759870) is ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1ccc(OC)cc1.
What is the InChIKey of ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate?
The InChIKey is BPALQSKBEZDFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-21-14(19)17-13(18)10(8-15)9-16-11-4-6-12(20-2)7-5-11/h4-7,9,16H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate has a molecular weight of 289.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 3759870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).