[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate

C24H32N2O3 — CID 59168665

IUPAC[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
SMILESO=C(NC1CCC(OC(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O3/c27-22(19-4-2-1-3-5-19)29-21-8-6-20(7-9-21)25-23(28)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h1-5,16-18,20-21H,6-15H2,(H2,25,26,28)
InChIKeyUJRZVCXNABEDEE-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.42
Rot. Bonds4

About [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate

[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate (PubChem CID 59168665) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
PubChem CID59168665
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
SMILESO=C(NC1CCC(OC(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O3/c27-22(19-4-2-1-3-5-19)29-21-8-6-20(7-9-21)25-23(28)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h1-5,16-18,20-21H,6-15H2,(H2,25,26,28)
InChIKeyUJRZVCXNABEDEE-UHFFFAOYSA-N
XLogP4.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
CID 16757353
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
1-(1-adamantyl)-3-[4-[(4-bromophenyl)methoxy]cyclohexyl]urea
CID 11525463
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
1-(1-adamantyl)-3-(4-oxocyclohexyl)urea
CID 16756507
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
(4-methoxycyclohexyl) benzoate
CID 101493670
1-(1-adamantyl)-3-(3-benzoylphenyl)urea
CID 59168639
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate
CID 11655301
3-O-[4-(ethylcarbamoylamino)cyclohexyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 47592468

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate?
The IUPAC name of [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate (CID 59168665) is [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate.
What is the SMILES notation for [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate?
The canonical SMILES for [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate is O=C(NC1CCC(OC(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate?
The InChIKey is UJRZVCXNABEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c27-22(19-4-2-1-3-5-19)29-21-8-6-20(7-9-21)25-23(28)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h1-5,16-18,20-21H,6-15H2,(H2,25,26,28).
What are the key properties of [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate?
[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate has a molecular weight of 396.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate is sourced from PubChem (CID 59168665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).