4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid

C17H24N2O4 — CID 122019598

IUPAC4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC(O)C1CCCCC1
InChIInChI=1S/C17H24N2O4/c20-15(13-4-2-1-3-5-13)11-19-17(23)18-10-12-6-8-14(9-7-12)16(21)22/h6-9,13,15,20H,1-5,10-11H2,(H,21,22)(H2,18,19,23)
InChIKeyRZDMGQMGJVILIQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.13
Rot. Bonds6

About 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid

4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122019598) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
PubChem CID122019598
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC(O)C1CCCCC1
InChIInChI=1S/C17H24N2O4/c20-15(13-4-2-1-3-5-13)11-19-17(23)18-10-12-6-8-14(9-7-12)16(21)22/h6-9,13,15,20H,1-5,10-11H2,(H,21,22)(H2,18,19,23)
InChIKeyRZDMGQMGJVILIQ-UHFFFAOYSA-N
XLogP2.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122020232
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
CID 97310846
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
N-(2-cyclohexyl-2-hydroxyethyl)-4-propylbenzamide
CID 90498765
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-phenylbenzamide
CID 95367502
4-bromo-N-[(2R)-2-cyclohexyl-2-hydroxyethyl]benzamide
CID 95292167
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid (CID 122019598) is 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC(O)C1CCCCC1.
What is the InChIKey of 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is RZDMGQMGJVILIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-15(13-4-2-1-3-5-13)11-19-17(23)18-10-12-6-8-14(9-7-12)16(21)22/h6-9,13,15,20H,1-5,10-11H2,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid?
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122019598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).