ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride

C19H19ClN2O4 — CID 2830981

IUPACethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C19H18N2O4.ClH/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23;/h3-10,16H,2,11,20H2,1H3;1H
InChIKeyZMHKWNAMOOTOSM-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.46
Rot. Bonds5

About ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride

ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride (PubChem CID 2830981) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
PubChem CID2830981
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Nameethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C19H18N2O4.ClH/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23;/h3-10,16H,2,11,20H2,1H3;1H
InChIKeyZMHKWNAMOOTOSM-UHFFFAOYSA-N
XLogP2.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride (CID 2830981) is ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride is CCOC(=O)C(Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
The InChIKey is ZMHKWNAMOOTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4.ClH/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23;/h3-10,16H,2,11,20H2,1H3;1H.
What are the key properties of ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 2830981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).