3-[(cyclohexylcarbamoylamino)methyl]benzoic acid

C15H20N2O3 — CID 60894600

IUPAC3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)NC1CCCCC1
InChIInChI=1S/C15H20N2O3/c18-14(19)12-6-4-5-11(9-12)10-16-15(20)17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,18,19)(H2,16,17,20)
InChIKeyAKAQIWIVLOJDEN-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.52
Rot. Bonds4

About 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid

3-[(cyclohexylcarbamoylamino)methyl]benzoic acid (PubChem CID 60894600) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
PubChem CID60894600
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)NC1CCCCC1
InChIInChI=1S/C15H20N2O3/c18-14(19)12-6-4-5-11(9-12)10-16-15(20)17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,18,19)(H2,16,17,20)
InChIKeyAKAQIWIVLOJDEN-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 146137624
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid (CID 60894600) is 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)NC1CCCCC1.
What is the InChIKey of 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid?
The InChIKey is AKAQIWIVLOJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(19)12-6-4-5-11(9-12)10-16-15(20)17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid?
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 60894600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).