4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid

C16H19NO3 — CID 104698196

IUPAC4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid
SMILESCN(C(=O)CC1=CCCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-17(14-9-7-13(8-10-14)16(19)20)15(18)11-12-5-3-2-4-6-12/h5,7-10H,2-4,6,11H2,1H3,(H,19,20)
InChIKeyINNKVMRKUHYFGP-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.24
Rot. Bonds4

About 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid

4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid (PubChem CID 104698196) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid
PubChem CID104698196
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid
SMILESCN(C(=O)CC1=CCCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-17(14-9-7-13(8-10-14)16(19)20)15(18)11-12-5-3-2-4-6-12/h5,7-10H,2-4,6,11H2,1H3,(H,19,20)
InChIKeyINNKVMRKUHYFGP-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(cyclohexen-1-yl)acetyl]-methylamino]acetic acid
CID 63563829
4-[methyl-[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 104698086
2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
4-[[2-(2-fluorophenyl)acetyl]-methylamino]benzoic acid
CID 104698060
4-[methyl-[2-(methylamino)acetyl]amino]benzoic acid
CID 18618377
N-(1,3-benzoxazol-2-yl)-2-(cyclohexen-1-yl)-N-methylacetamide
CID 122159375
4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737
4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
CID 122015864
6-[[2-(cyclohexen-1-yl)acetyl]amino]pyridine-3-carboxylic acid
CID 55214702
2-[1-[[2-(cyclohexen-1-yl)acetyl]-methylamino]cyclohexyl]acetic acid
CID 65242966
2-(cyclohexen-1-yl)-N-[1-(4-hydroxyphenyl)ethyl]-N-methylacetamide
CID 63564606
1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone
CID 107559942

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid (CID 104698196) is 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid is CN(C(=O)CC1=CCCCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid?
The InChIKey is INNKVMRKUHYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17(14-9-7-13(8-10-14)16(19)20)15(18)11-12-5-3-2-4-6-12/h5,7-10H,2-4,6,11H2,1H3,(H,19,20).
What are the key properties of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid?
4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]benzoic acid is sourced from PubChem (CID 104698196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).