2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione

C21H23N3O5 — CID 119128857

IUPAC2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O5/c1-2-29-19-10-9-16(24(27)28)13-15(19)14-22-11-5-6-12-23-20(25)17-7-3-4-8-18(17)21(23)26/h3-4,7-10,13,22H,2,5-6,11-12,14H2,1H3
InChIKeyWKKCNXLUPCGGGH-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.16
Rot. Bonds10

About 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione

2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione (PubChem CID 119128857) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
PubChem CID119128857
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O5/c1-2-29-19-10-9-16(24(27)28)13-15(19)14-22-11-5-6-12-23-20(25)17-7-3-4-8-18(17)21(23)26/h3-4,7-10,13,22H,2,5-6,11-12,14H2,1H3
InChIKeyWKKCNXLUPCGGGH-UHFFFAOYSA-N
XLogP3.16
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine
CID 119106865
2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
CID 19829514
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 52858703

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione (CID 119128857) is 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione is CCOc1ccc([N+](=O)[O-])cc1CNCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione?
The InChIKey is WKKCNXLUPCGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-29-19-10-9-16(24(27)28)13-15(19)14-22-11-5-6-12-23-20(25)17-7-3-4-8-18(17)21(23)26/h3-4,7-10,13,22H,2,5-6,11-12,14H2,1H3.
What are the key properties of 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione?
2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione has a molecular weight of 397.43 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 119128857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).