4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid

C16H21ClN2O3 — CID 122017510

IUPAC4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESC[C@@H](NC(=O)NC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-10(11-2-6-13(17)7-3-11)18-16(22)19-14-8-4-12(5-9-14)15(20)21/h2-3,6-7,10,12,14H,4-5,8-9H2,1H3,(H,20,21)(H2,18,19,22)/t10-,12?,14?/m1/s1
InChIKeyOOSIAHVVTQEEIK-PWQPVHBWSA-N
MW324.81 g/mol
LogP3.34
Rot. Bonds4

About 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122017510) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122017510
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESC[C@@H](NC(=O)NC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-10(11-2-6-13(17)7-3-11)18-16(22)19-14-8-4-12(5-9-14)15(20)21/h2-3,6-7,10,12,14H,4-5,8-9H2,1H3,(H,20,21)(H2,18,19,22)/t10-,12?,14?/m1/s1
InChIKeyOOSIAHVVTQEEIK-PWQPVHBWSA-N
XLogP3.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
4-(1-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61196946
4-[1-(2-oxo-1H-pyridin-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122015410
1-[1-(4-chlorophenyl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 42954561
1-cyclopropyl-3-(1-pyridin-4-ylethyl)urea
CID 115575131
4-[1-(4-chlorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193472
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-cyclopropylpropanamide
CID 81354478
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
1-cyclopentyl-3-[1-(4-methylphenyl)ethyl]urea
CID 47322191
1-cyclopropyl-3-[(1R)-1-(2,4-dichlorophenyl)ethyl]urea
CID 29023001
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-(cyclopropylcarbamoyl)acetamide
CID 9335295
1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100744989

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122017510) is 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid is C[C@@H](NC(=O)NC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OOSIAHVVTQEEIK-PWQPVHBWSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10(11-2-6-13(17)7-3-11)18-16(22)19-14-8-4-12(5-9-14)15(20)21/h2-3,6-7,10,12,14H,4-5,8-9H2,1H3,(H,20,21)(H2,18,19,22)/t10-,12?,14?/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 324.81 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122017510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).