ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H20ClN3O4 — CID 169368158

IUPACethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(/N=C(/N)CCl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20ClN3O4/c1-2-29-21(28)17(11-13-7-9-14(10-8-13)24-18(23)12-22)25-19(26)15-5-3-4-6-16(15)20(25)27/h3-10,17H,2,11-12H2,1H3,(H2,23,24)
InChIKeySZUSCDVJBWAJEC-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.68
Rot. Bonds7

About ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 169368158) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID169368158
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Nameethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(/N=C(/N)CCl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20ClN3O4/c1-2-29-21(28)17(11-13-7-9-14(10-8-13)24-18(23)12-22)25-19(26)15-5-3-4-6-16(15)20(25)27/h3-10,17H,2,11-12H2,1H3,(H2,23,24)
InChIKeySZUSCDVJBWAJEC-UHFFFAOYSA-N
XLogP2.68
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
CID 169354571
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1100533
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 169368158) is ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)C(Cc1ccc(/N=C(/N)CCl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is SZUSCDVJBWAJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-2-29-21(28)17(11-13-7-9-14(10-8-13)24-18(23)12-22)25-19(26)15-5-3-4-6-16(15)20(25)27/h3-10,17H,2,11-12H2,1H3,(H2,23,24).
What are the key properties of ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 413.86 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 169368158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).