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

C19H24N2O4 — CID 102425104

IUPACethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1
InChIInChI=1S/C19H24N2O4/c1-3-5-6-7-12-25-17-10-8-15(9-11-17)13-16(14-20)18(22)21-19(23)24-4-2/h8-11,13H,3-7,12H2,1-2H3,(H,21,22,23)/b16-13+
InChIKeyPTKBWTMKGRIOTN-DTQAZKPQSA-N
MW344.41 g/mol
LogP3.83
Rot. Bonds9

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

ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate (PubChem CID 102425104) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
PubChem CID102425104
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1
InChIInChI=1S/C19H24N2O4/c1-3-5-6-7-12-25-17-10-8-15(9-11-17)13-16(14-20)18(22)21-19(23)24-4-2/h8-11,13H,3-7,12H2,1-2H3,(H,21,22,23)/b16-13+
InChIKeyPTKBWTMKGRIOTN-DTQAZKPQSA-N
XLogP3.83
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate (CID 102425104) is ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate is CCCCCCOc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1.
What is the InChIKey of ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate?
The InChIKey is PTKBWTMKGRIOTN-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-5-6-7-12-25-17-10-8-15(9-11-17)13-16(14-20)18(22)21-19(23)24-4-2/h8-11,13H,3-7,12H2,1-2H3,(H,21,22,23)/b16-13+.
What are the key properties of ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate?
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate has a molecular weight of 344.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 102425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).