4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C20H25N3O4 — CID 122000014

IUPAC4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)NC3CCC(C(=O)O)CC3)co2)cc1
InChIInChI=1S/C20H25N3O4/c1-13-2-4-14(5-3-13)18-22-17(12-27-18)10-11-21-20(26)23-16-8-6-15(7-9-16)19(24)25/h2-5,12,15-16H,6-11H2,1H3,(H,24,25)(H2,21,23,26)
InChIKeyJQLWTJMNVSCOPI-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.14
Rot. Bonds6

About 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122000014) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122000014
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)NC3CCC(C(=O)O)CC3)co2)cc1
InChIInChI=1S/C20H25N3O4/c1-13-2-4-14(5-3-13)18-22-17(12-27-18)10-11-21-20(26)23-16-8-6-15(7-9-16)19(24)25/h2-5,12,15-16H,6-11H2,1H3,(H,24,25)(H2,21,23,26)
InChIKeyJQLWTJMNVSCOPI-UHFFFAOYSA-N
XLogP3.14
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000012
4-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005819
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 111455113
1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 110923046
ethyl N-[3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylamino]-3-oxopropyl]carbamate
CID 51105748
4-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000069
1-[2-(hydroxymethyl)cyclohexyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111631266
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
4-[2-(3-methyl-2-pyridinyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122016458
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122004638
N',4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide
CID 111210715

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122000014) is 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(-c2nc(CCNC(=O)NC3CCC(C(=O)O)CC3)co2)cc1.
What is the InChIKey of 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JQLWTJMNVSCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-2-4-14(5-3-13)18-22-17(12-27-18)10-11-21-20(26)23-16-8-6-15(7-9-16)19(24)25/h2-5,12,15-16H,6-11H2,1H3,(H,24,25)(H2,21,23,26).
What are the key properties of 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122000014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).