1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea

C25H29N3O3 — CID 108873909

IUPAC1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C25H29N3O3/c1-15(2)19-11-7-8-16(3)22(19)27-25(31)26-17-12-13-20-21(14-17)24(30)28(23(20)29)18-9-5-4-6-10-18/h7-8,11-15,18H,4-6,9-10H2,1-3H3,(H2,26,27,31)
InChIKeyCZVIZPJPAGJDKL-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.69
Rot. Bonds4

About 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea

1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 108873909) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID108873909
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C25H29N3O3/c1-15(2)19-11-7-8-16(3)22(19)27-25(31)26-17-12-13-20-21(14-17)24(30)28(23(20)29)18-9-5-4-6-10-18/h7-8,11-15,18H,4-6,9-10H2,1-3H3,(H2,26,27,31)
InChIKeyCZVIZPJPAGJDKL-UHFFFAOYSA-N
XLogP5.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.69
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
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108991715
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108873963
1-(3-aminophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 28549722
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874028
1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874226
1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108870095
(2R)-N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-2-phenylbutanamide
CID 2233436

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 108873909) is 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea is Cc1cccc(C(C)C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is CZVIZPJPAGJDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15(2)19-11-7-8-16(3)22(19)27-25(31)26-17-12-13-20-21(14-17)24(30)28(23(20)29)18-9-5-4-6-10-18/h7-8,11-15,18H,4-6,9-10H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 419.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 108873909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).