3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid

C24H32N2O4 — CID 16757353

IUPAC3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
SMILESO=C(NC1CCC(Oc2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O4/c27-22(28)18-2-1-3-21(11-18)30-20-6-4-19(5-7-20)25-23(29)26-24-12-15-8-16(13-24)10-17(9-15)14-24/h1-3,11,15-17,19-20H,4-10,12-14H2,(H,27,28)(H2,25,26,29)
InChIKeyMURDWSCWZJZGCX-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.34
Rot. Bonds5

About 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid

3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid (PubChem CID 16757353) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
PubChem CID16757353
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
SMILESO=C(NC1CCC(Oc2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O4/c27-22(28)18-2-1-3-21(11-18)30-20-6-4-19(5-7-20)25-23(29)26-24-12-15-8-16(13-24)10-17(9-15)14-24/h1-3,11,15-17,19-20H,4-10,12-14H2,(H,27,28)(H2,25,26,29)
InChIKeyMURDWSCWZJZGCX-UHFFFAOYSA-N
XLogP4.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
CID 59168665
3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
CID 25014864
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708155
3-(oxan-4-yloxy)benzoic acid
CID 23149060
1-(1-adamantyl)-3-[4-[(4-bromophenyl)methoxy]cyclohexyl]urea
CID 11525463
1-(1-adamantyl)-3-(4-oxocyclohexyl)urea
CID 16756507
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960
1-(1-adamantyl)-3-(3-benzoylphenyl)urea
CID 59168639
1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
CID 176882006
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid?
The IUPAC name of 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid (CID 16757353) is 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid?
The canonical SMILES for 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid is O=C(NC1CCC(Oc2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid?
The InChIKey is MURDWSCWZJZGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c27-22(28)18-2-1-3-21(11-18)30-20-6-4-19(5-7-20)25-23(29)26-24-12-15-8-16(13-24)10-17(9-15)14-24/h1-3,11,15-17,19-20H,4-10,12-14H2,(H,27,28)(H2,25,26,29).
What are the key properties of 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid?
3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid has a molecular weight of 412.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 16757353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).