ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate

C19H18N2O4 — CID 53392515

IUPACethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cccc3c2C(=O)N(C)C3=O)cc1
InChIInChI=1S/C19H18N2O4/c1-3-25-19(24)12-7-9-14(10-8-12)20-11-13-5-4-6-15-16(13)18(23)21(2)17(15)22/h4-10,20H,3,11H2,1-2H3
InChIKeyRXFOPDYIWLCMBL-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate

ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate (PubChem CID 53392515) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate
PubChem CID53392515
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nameethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cccc3c2C(=O)N(C)C3=O)cc1
InChIInChI=1S/C19H18N2O4/c1-3-25-19(24)12-7-9-14(10-8-12)20-11-13-5-4-6-15-16(13)18(23)21(2)17(15)22/h4-10,20H,3,11H2,1-2H3
InChIKeyRXFOPDYIWLCMBL-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
N-(4-Ethoxycarbonylphenyl)phthalamic acid
CID 4103042
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
CID 823524
2-{[(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}benzoic acid
CID 2810938
methyl 2,3-dihydro-1H-indole-5-carboxylate
CID 21782110
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
Butyl 4-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 1915327
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
Methyl 4-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 4414625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate (CID 53392515) is ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cccc3c2C(=O)N(C)C3=O)cc1.
What is the InChIKey of ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate?
The InChIKey is RXFOPDYIWLCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-3-25-19(24)12-7-9-14(10-8-12)20-11-13-5-4-6-15-16(13)18(23)21(2)17(15)22/h4-10,20H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate?
ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate is sourced from PubChem (CID 53392515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).