pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate

C23H38N2O3 — CID 59168661

IUPACpentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)C1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H38N2O3/c1-2-3-4-9-28-21(26)19-5-7-20(8-6-19)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h16-20H,2-15H2,1H3,(H2,24,25,27)
InChIKeyPKHAGDREQAANDL-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.55
Rot. Bonds7

About pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate

pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate (PubChem CID 59168661) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
PubChem CID59168661
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Namepentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)C1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H38N2O3/c1-2-3-4-9-28-21(26)19-5-7-20(8-6-19)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h16-20H,2-15H2,1H3,(H2,24,25,27)
InChIKeyPKHAGDREQAANDL-UHFFFAOYSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate
CID 11655301
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
1-(1-adamantyl)-3-(4-oxocyclohexyl)urea
CID 16756507
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The IUPAC name of pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate (CID 59168661) is pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate is CCCCCOC(=O)C1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The InChIKey is PKHAGDREQAANDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-2-3-4-9-28-21(26)19-5-7-20(8-6-19)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h16-20H,2-15H2,1H3,(H2,24,25,27).
What are the key properties of pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate has a molecular weight of 390.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 59168661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).