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

C16H18N2O4 — CID 102425102

IUPACethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1
InChIInChI=1S/C16H18N2O4/c1-3-9-22-14-7-5-12(6-8-14)10-13(11-17)15(19)18-16(20)21-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,20)/b13-10+
InChIKeySRCJUQHCYMJFOL-JLHYYAGUSA-N
MW302.33 g/mol
LogP2.66
Rot. Bonds6

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

ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate (PubChem CID 102425102) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
PubChem CID102425102
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1
InChIInChI=1S/C16H18N2O4/c1-3-9-22-14-7-5-12(6-8-14)10-13(11-17)15(19)18-16(20)21-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,20)/b13-10+
InChIKeySRCJUQHCYMJFOL-JLHYYAGUSA-N
XLogP2.66
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate (CID 102425102) is ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate is CCCOc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1.
What is the InChIKey of ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate?
The InChIKey is SRCJUQHCYMJFOL-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-9-22-14-7-5-12(6-8-14)10-13(11-17)15(19)18-16(20)21-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,20)/b13-10+.
What are the key properties of ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate?
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate has a molecular weight of 302.33 g/mol, XLogP of 2.66, 6 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-propoxyphenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 102425102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).