2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride

C23H25ClN2O3 — CID 2965677

IUPAC2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride
SMILESCC(NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)C(C)(C)C.Cl
InChIInChI=1S/C23H24N2O3.ClH/c1-14(23(2,3)4)24-22(26)17-12-19(25-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)28-13-27-20;/h5-12,14H,13H2,1-4H3,(H,24,26);1H
InChIKeyZTQKUAWFTSGSRE-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.22
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride

2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride (PubChem CID 2965677) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride
PubChem CID2965677
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride
SMILESCC(NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)C(C)(C)C.Cl
InChIInChI=1S/C23H24N2O3.ClH/c1-14(23(2,3)4)24-22(26)17-12-19(25-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)28-13-27-20;/h5-12,14H,13H2,1-4H3,(H,24,26);1H
InChIKeyZTQKUAWFTSGSRE-UHFFFAOYSA-N
XLogP5.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride (CID 2965677) is 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride is CC(NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)C(C)(C)C.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride?
The InChIKey is ZTQKUAWFTSGSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3.ClH/c1-14(23(2,3)4)24-22(26)17-12-19(25-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)28-13-27-20;/h5-12,14H,13H2,1-4H3,(H,24,26);1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride?
2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(3,3-dimethylbutan-2-yl)quinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 2965677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).