methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate

C17H16N2O3 — CID 68748359

IUPACmethyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H16N2O3/c1-22-16(20)12-6-8-15(9-7-12)18-17(21)19-10-13-4-2-3-5-14(13)11-19/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyMIAVVQUVHAWJNC-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate

methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate (PubChem CID 68748359) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate
PubChem CID68748359
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H16N2O3/c1-22-16(20)12-6-8-15(9-7-12)18-17(21)19-10-13-4-2-3-5-14(13)11-19/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyMIAVVQUVHAWJNC-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
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CID 11840913
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
N-(3-fluorophenyl)-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
CID 808394
Methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
CID 823524
Methyl 4-(diethylcarbamothioylamino)benzoate
CID 859023
Methyl 4-(pyrrolidine-1-carbothioylamino)benzoate
CID 859068
ethyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)amino]benzoate
CID 970289
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate (CID 68748359) is methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate?
The InChIKey is MIAVVQUVHAWJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-16(20)12-6-8-15(9-7-12)18-17(21)19-10-13-4-2-3-5-14(13)11-19/h2-9H,10-11H2,1H3,(H,18,21).
What are the key properties of methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate?
methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate has a molecular weight of 296.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate is sourced from PubChem (CID 68748359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).