1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea

C27H35N3O3 — CID 108873963

IUPAC1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35N3O3/c1-16(27-13-17-9-18(14-27)11-19(10-17)15-27)28-26(33)29-20-7-8-22-23(12-20)25(32)30(24(22)31)21-5-3-2-4-6-21/h7-8,12,16-19,21H,2-6,9-11,13-15H2,1H3,(H2,28,29,33)
InChIKeyNKYGPGOEVWOZPJ-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.34
Rot. Bonds4

About 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea

1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea (PubChem CID 108873963) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
PubChem CID108873963
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35N3O3/c1-16(27-13-17-9-18(14-27)11-19(10-17)15-27)28-26(33)29-20-7-8-22-23(12-20)25(32)30(24(22)31)21-5-3-2-4-6-21/h7-8,12,16-19,21H,2-6,9-11,13-15H2,1H3,(H2,28,29,33)
InChIKeyNKYGPGOEVWOZPJ-UHFFFAOYSA-N
XLogP5.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 108873904
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-methylphenyl)urea
CID 108873895
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873974
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108873909
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
CID 169358891
1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874226
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874028
3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-1-(2-hydroxyethyl)-1-methylurea
CID 108874094
(2R)-N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-2-phenylbutanamide
CID 2233436

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea (CID 108873963) is 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea is CC(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The InChIKey is NKYGPGOEVWOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-16(27-13-17-9-18(14-27)11-19(10-17)15-27)28-26(33)29-20-7-8-22-23(12-20)25(32)30(24(22)31)21-5-3-2-4-6-21/h7-8,12,16-19,21H,2-6,9-11,13-15H2,1H3,(H2,28,29,33).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea has a molecular weight of 449.60 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea is sourced from PubChem (CID 108873963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).