4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid

C19H28N2O5 — CID 122023484

IUPAC4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1cccc(C(O)CNC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O5/c1-12(2)26-16-5-3-4-14(10-16)17(22)11-20-19(25)21-15-8-6-13(7-9-15)18(23)24/h3-5,10,12-13,15,17,22H,6-9,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyHOZMAWHOADQZQG-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.45
Rot. Bonds7

About 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023484) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023484
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1cccc(C(O)CNC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O5/c1-12(2)26-16-5-3-4-14(10-16)17(22)11-20-19(25)21-15-8-6-13(7-9-15)18(23)24/h3-5,10,12-13,15,17,22H,6-9,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyHOZMAWHOADQZQG-UHFFFAOYSA-N
XLogP2.45
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023538
4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229628
1-(4-hydroxycyclohexyl)-3-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]urea
CID 119061128
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]cyclopent-3-ene-1-carboxamide
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2-(cyclopropylmethylamino)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 119792549
2-[cyclopropyl(methyl)amino]-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 111423733
2-(cyclohexylamino)-1-(3-propan-2-yloxyphenyl)ethanol
CID 110922419
2-(1-cyclopropylethylamino)-1-(3-propan-2-yloxyphenyl)ethanol
CID 111755622
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
1-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119792524
1-cycloheptyl-3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
CID 119060582
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 111423701

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122023484) is 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid is CC(C)Oc1cccc(C(O)CNC(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HOZMAWHOADQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-12(2)26-16-5-3-4-14(10-16)17(22)11-20-19(25)21-15-8-6-13(7-9-15)18(23)24/h3-5,10,12-13,15,17,22H,6-9,11H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).