(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid

C16H18N2O3 — CID 81476794

IUPAC(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-3-18(10-4-9-17)16(21)14-6-5-12(2)13(11-14)7-8-15(19)20/h5-8,11H,3-4,10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyAQRWIYRKJTWVQG-BQYQJAHWSA-N
MW286.33 g/mol
LogP2.47
Rot. Bonds6

About (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 81476794) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID81476794
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-3-18(10-4-9-17)16(21)14-6-5-12(2)13(11-14)7-8-15(19)20/h5-8,11H,3-4,10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyAQRWIYRKJTWVQG-BQYQJAHWSA-N
XLogP2.47
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293773
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 76936639

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (CID 81476794) is (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is CCN(CCC#N)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is AQRWIYRKJTWVQG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-18(10-4-9-17)16(21)14-6-5-12(2)13(11-14)7-8-15(19)20/h5-8,11H,3-4,10H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81476794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).