8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride

C23H26ClN3O — CID 67616950

IUPAC8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride
SMILESC=CCNC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1C(C)C.Cl
InChIInChI=1S/C23H25N3O.ClH/c1-5-13-24-23(27)19-14-25-21-16(4)9-8-11-18(21)22(19)26-20-12-7-6-10-17(20)15(2)3;/h5-12,14-15H,1,13H2,2-4H3,(H,24,27)(H,25,26);1H
InChIKeyIONUNDVHVBTJGC-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.75
Rot. Bonds6

About 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride

8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride (PubChem CID 67616950) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride
PubChem CID67616950
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride
SMILESC=CCNC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1C(C)C.Cl
InChIInChI=1S/C23H25N3O.ClH/c1-5-13-24-23(27)19-14-25-21-16(4)9-8-11-18(21)22(19)26-20-12-7-6-10-17(20)15(2)3;/h5-12,14-15H,1,13H2,2-4H3,(H,24,27)(H,25,26);1H
InChIKeyIONUNDVHVBTJGC-UHFFFAOYSA-N
XLogP5.75
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride (CID 67616950) is 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride is C=CCNC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1C(C)C.Cl.
What is the InChIKey of 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride?
The InChIKey is IONUNDVHVBTJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.ClH/c1-5-13-24-23(27)19-14-25-21-16(4)9-8-11-18(21)22(19)26-20-12-7-6-10-17(20)15(2)3;/h5-12,14-15H,1,13H2,2-4H3,(H,24,27)(H,25,26);1H.
What are the key properties of 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride?
8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 67616950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).