4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride

C21H18Cl2N4O2 — CID 44529491

IUPAC4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc(Cl)cc3)c(C(N)=O)cnc2c1.Cl
InChIInChI=1S/C21H17ClN4O2.ClH/c1-11-19(12(2)28-26-11)13-3-8-16-18(9-13)24-10-17(21(23)27)20(16)25-15-6-4-14(22)5-7-15;/h3-10H,1-2H3,(H2,23,27)(H,24,25);1H
InChIKeyFRUQDPHNVUSMHJ-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.42
Rot. Bonds4

About 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride

4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride (PubChem CID 44529491) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
PubChem CID44529491
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc(Cl)cc3)c(C(N)=O)cnc2c1.Cl
InChIInChI=1S/C21H17ClN4O2.ClH/c1-11-19(12(2)28-26-11)13-3-8-16-18(9-13)24-10-17(21(23)27)20(16)25-15-6-4-14(22)5-7-15;/h3-10H,1-2H3,(H2,23,27)(H,24,25);1H
InChIKeyFRUQDPHNVUSMHJ-UHFFFAOYSA-N
XLogP5.42
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride (CID 44529491) is 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccc(Cl)cc3)c(C(N)=O)cnc2c1.Cl.
What is the InChIKey of 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
The InChIKey is FRUQDPHNVUSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2.ClH/c1-11-19(12(2)28-26-11)13-3-8-16-18(9-13)24-10-17(21(23)27)20(16)25-15-6-4-14(22)5-7-15;/h3-10H,1-2H3,(H2,23,27)(H,24,25);1H.
What are the key properties of 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride has a molecular weight of 429.31 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).