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

C14H15N3O3 — CID 70546394

IUPACethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(C)cc1
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)17-13(18)11(8-15)9-16-12-6-4-10(2)5-7-12/h4-7,9,16H,3H2,1-2H3,(H,17,18,19)
InChIKeyBGCLKQQFFXYNJV-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.09
Rot. Bonds4

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

ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate (PubChem CID 70546394) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
PubChem CID70546394
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1ccc(C)cc1
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)17-13(18)11(8-15)9-16-12-6-4-10(2)5-7-12/h4-7,9,16H,3H2,1-2H3,(H,17,18,19)
InChIKeyBGCLKQQFFXYNJV-UHFFFAOYSA-N
XLogP2.09
TPSA91.22 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 ≤ 52.09
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 N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate (CID 70546394) is ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1ccc(C)cc1.
What is the InChIKey of ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate?
The InChIKey is BGCLKQQFFXYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-20-14(19)17-13(18)11(8-15)9-16-12-6-4-10(2)5-7-12/h4-7,9,16H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate has a molecular weight of 273.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 70546394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).