3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H22N2O4 — CID 56797518

IUPAC3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCNC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C19H22N2O4/c1-2-9-20-17(22)11-5-7-14(8-6-11)21-18(23)15-12-3-4-13(10-12)16(15)19(24)25/h3-8,12-13,15-16H,2,9-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyJGVFIKDZKIEISX-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.29
Rot. Bonds6

About 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 56797518) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID56797518
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCNC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C19H22N2O4/c1-2-9-20-17(22)11-5-7-14(8-6-11)21-18(23)15-12-3-4-13(10-12)16(15)19(24)25/h3-8,12-13,15-16H,2,9-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyJGVFIKDZKIEISX-UHFFFAOYSA-N
XLogP2.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98431638
(1R,2R,3S,4R)-3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124823877
(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98251749
3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56796384
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
(1R,2S,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98378310
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1R,2S,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 56797518) is 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCNC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JGVFIKDZKIEISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-9-20-17(22)11-5-7-14(8-6-11)21-18(23)15-12-3-4-13(10-12)16(15)19(24)25/h3-8,12-13,15-16H,2,9-10H2,1H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 56797518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).