3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate

C27H25N3O5 — CID 20759768

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate
SMILESCc1ccc(CNC(=O)Nc2cccc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C27H25N3O5/c1-18-10-12-19(13-11-18)17-28-27(34)29-21-7-4-6-20(16-21)26(33)35-15-5-14-30-24(31)22-8-2-3-9-23(22)25(30)32/h2-4,6-13,16H,5,14-15,17H2,1H3,(H2,28,29,34)
InChIKeyBPJKATHJRWGVKS-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.16
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate

3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate (PubChem CID 20759768) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate
PubChem CID20759768
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate
SMILESCc1ccc(CNC(=O)Nc2cccc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C27H25N3O5/c1-18-10-12-19(13-11-18)17-28-27(34)29-21-7-4-6-20(16-21)26(33)35-15-5-14-30-24(31)22-8-2-3-9-23(22)25(30)32/h2-4,6-13,16H,5,14-15,17H2,1H3,(H2,28,29,34)
InChIKeyBPJKATHJRWGVKS-UHFFFAOYSA-N
XLogP4.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564795
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
1-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]urea
CID 47154197
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
N-cyclopropyl-3-[(4-methylphenyl)methylcarbamoylamino]benzamide
CID 47033154
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate (CID 20759768) is 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate is Cc1ccc(CNC(=O)Nc2cccc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate?
The InChIKey is BPJKATHJRWGVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-18-10-12-19(13-11-18)17-28-27(34)29-21-7-4-6-20(16-21)26(33)35-15-5-14-30-24(31)22-8-2-3-9-23(22)25(30)32/h2-4,6-13,16H,5,14-15,17H2,1H3,(H2,28,29,34).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate?
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 20759768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).