4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

C16H20N2O3 — CID 79757554

IUPAC4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccccc1CCNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C16H20N2O3/c1-11-4-2-3-5-12(11)8-9-17-16(21)18-14-7-6-13(10-14)15(19)20/h2-7,13-14H,8-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBLZPXKKHXVASLQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.87
Rot. Bonds5

About 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79757554) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79757554
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccccc1CCNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C16H20N2O3/c1-11-4-2-3-5-12(11)8-9-17-16(21)18-14-7-6-13(10-14)15(19)20/h2-7,13-14H,8-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBLZPXKKHXVASLQ-UHFFFAOYSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-fluorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191793
4-(2-pyridin-4-ylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216631
4-(2-pyridin-3-ylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216562
4-(butylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216867
4-(ethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216361
4-[2-(2-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 79757146
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630761
4-(2-cyclopentylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216844
1-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 79756956
4-[[benzyl(methyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216968
1-(3-hydroxypropyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 38155486

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79757554) is 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is Cc1ccccc1CCNC(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is BLZPXKKHXVASLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-4-2-3-5-12(11)8-9-17-16(21)18-14-7-6-13(10-14)15(19)20/h2-7,13-14H,8-10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79757554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).