3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid

C16H20N2O3 — CID 108913800

IUPAC3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid
SMILESC/C(=C\NC(=O)Nc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C16H20N2O3/c1-11(12-5-2-3-6-12)10-17-16(21)18-14-8-4-7-13(9-14)15(19)20/h4,7-10,12H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)/b11-10+
InChIKeyZKMTWXWXBTUVJS-ZHACJKMWSA-N
MW288.35 g/mol
LogP3.60
Rot. Bonds4

About 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid

3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid (PubChem CID 108913800) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid
PubChem CID108913800
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid
SMILESC/C(=C\NC(=O)Nc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C16H20N2O3/c1-11(12-5-2-3-6-12)10-17-16(21)18-14-8-4-7-13(9-14)15(19)20/h4,7-10,12H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)/b11-10+
InChIKeyZKMTWXWXBTUVJS-ZHACJKMWSA-N
XLogP3.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-2-cyclopentylprop-1-enyl]-3-phenylurea
CID 108913957
1-[(E)-2-cyclopentylprop-1-enyl]-3-[3-(dimethylamino)phenyl]urea
CID 108914026
1-(1,3-benzodioxol-5-yl)-3-[(E)-2-cyclopentylprop-1-enyl]urea
CID 108914073
1-[(E)-2-cyclopentylprop-1-enyl]-3-(2,6-difluorophenyl)urea
CID 108913961
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
2-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzamide
CID 108914030
1-[(E)-2-cyclopentylprop-1-enyl]-3-(2,5-difluorophenyl)urea
CID 108914116
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
1-(3H-benzimidazol-5-yl)-3-[(E)-2-cyclopropylprop-1-enyl]urea
CID 108915520
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
CID 108906795

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid (CID 108913800) is 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid is C/C(=C\NC(=O)Nc1cccc(C(=O)O)c1)C1CCCC1.
What is the InChIKey of 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid?
The InChIKey is ZKMTWXWXBTUVJS-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(12-5-2-3-6-12)10-17-16(21)18-14-8-4-7-13(9-14)15(19)20/h4,7-10,12H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)/b11-10+.
What are the key properties of 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid?
3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 108913800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).