3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid

C16H22N2O3 — CID 61205581

IUPAC3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCCC1CCCC1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c19-15(20)14-7-3-6-13(10-14)11-18-16(21)17-9-8-12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,19,20)(H2,17,18,21)
InChIKeyJIIHJAVIUHRXOA-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.76
Rot. Bonds6

About 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid

3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid (PubChem CID 61205581) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
PubChem CID61205581
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCCC1CCCC1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c19-15(20)14-7-3-6-13(10-14)11-18-16(21)17-9-8-12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,19,20)(H2,17,18,21)
InChIKeyJIIHJAVIUHRXOA-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid (CID 61205581) is 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid is O=C(NCCC1CCCC1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid?
The InChIKey is JIIHJAVIUHRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)14-7-3-6-13(10-14)11-18-16(21)17-9-8-12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid?
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 61205581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).