methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate

C23H23N3O5 — CID 108874216

IUPACmethyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C23H23N3O5/c1-31-22(29)14-6-5-7-15(12-14)24-23(30)25-16-10-11-18-19(13-16)21(28)26(20(18)27)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,24,25,30)
InChIKeyUYPCJYAYVLJTNX-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.05
Rot. Bonds4

About methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate

methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate (PubChem CID 108874216) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
PubChem CID108874216
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C23H23N3O5/c1-31-22(29)14-6-5-7-15(12-14)24-23(30)25-16-10-11-18-19(13-16)21(28)26(20(18)27)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,24,25,30)
InChIKeyUYPCJYAYVLJTNX-UHFFFAOYSA-N
XLogP4.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)urea
CID 108873895
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-(diethylamino)phenyl]urea
CID 108874139
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108873909
1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874226
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179691
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874028
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108873963
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 26005883

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate (CID 108874216) is methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1.
What is the InChIKey of methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate?
The InChIKey is UYPCJYAYVLJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-31-22(29)14-6-5-7-15(12-14)24-23(30)25-16-10-11-18-19(13-16)21(28)26(20(18)27)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,24,25,30).
What are the key properties of methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate?
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate has a molecular weight of 421.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate is sourced from PubChem (CID 108874216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).