8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide

C22H22ClN3O — CID 67616100

IUPAC8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide
SMILESC=CCNC(=O)c1cnc2c(Cl)cccc2c1Nc1ccccc1C(C)C
InChIInChI=1S/C22H22ClN3O/c1-4-12-24-22(27)17-13-25-21-16(9-7-10-18(21)23)20(17)26-19-11-6-5-8-15(19)14(2)3/h4-11,13-14H,1,12H2,2-3H3,(H,24,27)(H,25,26)
InChIKeyUFOKUNJNZOVUKV-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.67
Rot. Bonds6

About 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide

8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide (PubChem CID 67616100) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide
PubChem CID67616100
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide
SMILESC=CCNC(=O)c1cnc2c(Cl)cccc2c1Nc1ccccc1C(C)C
InChIInChI=1S/C22H22ClN3O/c1-4-12-24-22(27)17-13-25-21-16(9-7-10-18(21)23)20(17)26-19-11-6-5-8-15(19)14(2)3/h4-11,13-14H,1,12H2,2-3H3,(H,24,27)(H,25,26)
InChIKeyUFOKUNJNZOVUKV-UHFFFAOYSA-N
XLogP5.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide;hydrochloride
CID 67616950
8-chloro-4-(2-ethylanilino)-N-prop-2-enylquinoline-3-carboxamide
CID 10021773
8-ethyl-N-prop-2-enyl-4-(2-propylsulfanylanilino)quinoline-3-carboxamide;hydrochloride
CID 67616152
5-(2-propan-2-ylanilino)-N-prop-2-enylpyridine-3-carboxamide
CID 109224053
4-(2-propan-2-ylanilino)-N-prop-2-enylpyridine-2-carboxamide
CID 109202178
6-[2,6-di(propan-2-yl)anilino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110549
N-(2-propan-2-ylphenyl)-5-(prop-2-enylamino)pyridine-2-carboxamide
CID 109180529
2-(2-methyl-6-propan-2-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247761
2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247769
4-N-(2-propan-2-ylphenyl)-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079091
2,3-dichloro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 24529652
2-(propan-2-ylamino)-N-prop-2-enylbenzamide
CID 63101364

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide (CID 67616100) is 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide is C=CCNC(=O)c1cnc2c(Cl)cccc2c1Nc1ccccc1C(C)C.
What is the InChIKey of 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide?
The InChIKey is UFOKUNJNZOVUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-4-12-24-22(27)17-13-25-21-16(9-7-10-18(21)23)20(17)26-19-11-6-5-8-15(19)14(2)3/h4-11,13-14H,1,12H2,2-3H3,(H,24,27)(H,25,26).
What are the key properties of 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide?
8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2-propan-2-ylanilino)-N-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 67616100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).