4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid

C16H20N2O3 — CID 122015864

IUPAC4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCC1=CCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c19-15(20)14-8-6-13(7-9-14)11-18-16(21)17-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,19,20)(H2,17,18,21)
InChIKeyFASYYLKHDHVMOC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.68
Rot. Bonds5

About 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid

4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid (PubChem CID 122015864) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
PubChem CID122015864
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCC1=CCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c19-15(20)14-8-6-13(7-9-14)11-18-16(21)17-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,19,20)(H2,17,18,21)
InChIKeyFASYYLKHDHVMOC-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30312311
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-N-[(4-chlorophenyl)methyl]-1-N-[2-(cyclohexen-1-yl)ethyl]benzene-1,4-dicarboxamide
CID 109045014
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid (CID 122015864) is 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid is O=C(NCC1=CCCCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
The InChIKey is FASYYLKHDHVMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(20)14-8-6-13(7-9-14)11-18-16(21)17-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 122015864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).