6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one

C21H24Cl2N2O2 — CID 143209870

IUPAC6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(OCCCCNCCNc3cccc(Cl)c3Cl)cc21
InChIInChI=1S/C21H24Cl2N2O2/c22-18-4-3-5-19(21(18)23)25-12-11-24-10-1-2-13-27-16-8-6-15-7-9-20(26)17(15)14-16/h3-6,8,14,24-25H,1-2,7,9-13H2
InChIKeySOSXBOKGVLQEGI-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.98
Rot. Bonds10

About 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one

6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one (PubChem CID 143209870) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one
PubChem CID143209870
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(OCCCCNCCNc3cccc(Cl)c3Cl)cc21
InChIInChI=1S/C21H24Cl2N2O2/c22-18-4-3-5-19(21(18)23)25-12-11-24-10-1-2-13-27-16-8-6-15-7-9-20(26)17(15)14-16/h3-6,8,14,24-25H,1-2,7,9-13H2
InChIKeySOSXBOKGVLQEGI-UHFFFAOYSA-N
XLogP4.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-fluoropropoxy)-2,3-dihydroinden-1-one
CID 67979471
6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
CID 158200688
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
CID 170721842
3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propyl 3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 71695593
2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid
CID 23627349
N-(2,3-dichlorophenyl)-N'-(2,4-dichlorophenyl)ethane-1,2-diamine
CID 54806246
N-(2,3-dichlorophenyl)-N'-(2,5-dichlorophenyl)ethane-1,2-diamine
CID 54809670
5-(2,3-dichloroanilino)pentanoic acid
CID 28972138
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one (CID 143209870) is 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one is O=C1CCc2ccc(OCCCCNCCNc3cccc(Cl)c3Cl)cc21.
What is the InChIKey of 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one?
The InChIKey is SOSXBOKGVLQEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c22-18-4-3-5-19(21(18)23)25-12-11-24-10-1-2-13-27-16-8-6-15-7-9-20(26)17(15)14-16/h3-6,8,14,24-25H,1-2,7,9-13H2.
What are the key properties of 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one?
6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one has a molecular weight of 407.34 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 143209870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).