4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid

C18H26N2O3 — CID 122019621

IUPAC4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CCC1CCCCC1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H26N2O3/c1-20(12-11-14-5-3-2-4-6-14)18(23)19-13-15-7-9-16(10-8-15)17(21)22/h7-10,14H,2-6,11-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyGAEZXJNVBXCQIJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.50
Rot. Bonds6

About 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid

4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122019621) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122019621
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CCC1CCCCC1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H26N2O3/c1-20(12-11-14-5-3-2-4-6-14)18(23)19-13-15-7-9-16(10-8-15)17(21)22/h7-10,14H,2-6,11-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyGAEZXJNVBXCQIJ-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[2-cyclohexylethyl(methyl)amino]benzoic acid
CID 58347543
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020422
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid (CID 122019621) is 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid is CN(CCC1CCCCC1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is GAEZXJNVBXCQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-20(12-11-14-5-3-2-4-6-14)18(23)19-13-15-7-9-16(10-8-15)17(21)22/h7-10,14H,2-6,11-13H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).