ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate

C17H20N2O3 — CID 102425096

IUPACethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
SMILESCCCCc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1
InChIInChI=1S/C17H20N2O3/c1-3-5-6-13-7-9-14(10-8-13)11-15(12-18)16(20)19-17(21)22-4-2/h7-11H,3-6H2,1-2H3,(H,19,20,21)/b15-11+
InChIKeyNFYWDYSEKIIUEQ-RVDMUPIBSA-N
MW300.36 g/mol
LogP3.21
Rot. Bonds6

About ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate

ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate (PubChem CID 102425096) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
PubChem CID102425096
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
SMILESCCCCc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1
InChIInChI=1S/C17H20N2O3/c1-3-5-6-13-7-9-14(10-8-13)11-15(12-18)16(20)19-17(21)22-4-2/h7-11H,3-6H2,1-2H3,(H,19,20,21)/b15-11+
InChIKeyNFYWDYSEKIIUEQ-RVDMUPIBSA-N
XLogP3.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

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-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
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
4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
CID 76860112
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2493791
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate (CID 102425096) is ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate is CCCCc1ccc(/C=C(\C#N)C(=O)NC(=O)OCC)cc1.
What is the InChIKey of ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate?
The InChIKey is NFYWDYSEKIIUEQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-5-6-13-7-9-14(10-8-13)11-15(12-18)16(20)19-17(21)22-4-2/h7-11H,3-6H2,1-2H3,(H,19,20,21)/b15-11+.
What are the key properties of ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate?
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate is sourced from PubChem (CID 102425096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).