4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C21H32N2O4 — CID 122024082

IUPAC4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(CCOc1ccccc1C(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)17-7-5-6-8-18(17)27-14-13-23(4)20(26)22-16-11-9-15(10-12-16)19(24)25/h5-8,15-16H,9-14H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyKGOWZVUVQSZKOE-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.65
Rot. Bonds6

About 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024082) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024082
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(CCOc1ccccc1C(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)17-7-5-6-8-18(17)27-14-13-23(4)20(26)22-16-11-9-15(10-12-16)19(24)25/h5-8,15-16H,9-14H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyKGOWZVUVQSZKOE-UHFFFAOYSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024983
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63700992
4-[[methyl(2-naphthalen-1-ylethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024923
cis-(1R,3S)-3-[[2-methoxyethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319406
2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide
CID 111110200
4-[[2-(2-fluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094575
4-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119230227
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
4-[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023607
4-[[cyclopropyl-[(2-methoxyphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025051
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024082) is 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CN(CCOc1ccccc1C(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KGOWZVUVQSZKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)17-7-5-6-8-18(17)27-14-13-23(4)20(26)22-16-11-9-15(10-12-16)19(24)25/h5-8,15-16H,9-14H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).