5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride

C18H28ClN3O2 — CID 3067776

IUPAC5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride
SMILESCCCCNc1ccc2c(c1)C(=O)N(CCN(CC)CC)C2=O.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-4-7-10-19-14-8-9-15-16(13-14)18(23)21(17(15)22)12-11-20(5-2)6-3;/h8-9,13,19H,4-7,10-12H2,1-3H3;1H
InChIKeyGISGYIAQWKUMHL-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.26
Rot. Bonds9

About 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride

5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 3067776) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride
PubChem CID3067776
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride
SMILESCCCCNc1ccc2c(c1)C(=O)N(CCN(CC)CC)C2=O.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-4-7-10-19-14-8-9-15-16(13-14)18(23)21(17(15)22)12-11-20(5-2)6-3;/h8-9,13,19H,4-7,10-12H2,1-3H3;1H
InChIKeyGISGYIAQWKUMHL-UHFFFAOYSA-N
XLogP3.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride (CID 3067776) is 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride is CCCCNc1ccc2c(c1)C(=O)N(CCN(CC)CC)C2=O.Cl.
What is the InChIKey of 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is GISGYIAQWKUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-4-7-10-19-14-8-9-15-16(13-14)18(23)21(17(15)22)12-11-20(5-2)6-3;/h8-9,13,19H,4-7,10-12H2,1-3H3;1H.
What are the key properties of 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride?
5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-2-[2-(diethylamino)ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 3067776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).