3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide

C18H15ClN4O — CID 67961452

IUPAC3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
SMILESCc1ccc(-c2c(Cl)cnc3ccc(C(=O)N=C(N)N)cc23)cc1
InChIInChI=1S/C18H15ClN4O/c1-10-2-4-11(5-3-10)16-13-8-12(17(24)23-18(20)21)6-7-15(13)22-9-14(16)19/h2-9H,1H3,(H4,20,21,23,24)
InChIKeyXPEZKAAATBWRAA-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.28
Rot. Bonds2

About 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide

3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide (PubChem CID 67961452) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
PubChem CID67961452
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
SMILESCc1ccc(-c2c(Cl)cnc3ccc(C(=O)N=C(N)N)cc23)cc1
InChIInChI=1S/C18H15ClN4O/c1-10-2-4-11(5-3-10)16-13-8-12(17(24)23-18(20)21)6-7-15(13)22-9-14(16)19/h2-9H,1H3,(H4,20,21,23,24)
InChIKeyXPEZKAAATBWRAA-UHFFFAOYSA-N
XLogP3.28
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide?
The IUPAC name of 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide (CID 67961452) is 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide.
What is the SMILES notation for 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide?
The canonical SMILES for 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide is Cc1ccc(-c2c(Cl)cnc3ccc(C(=O)N=C(N)N)cc23)cc1.
What is the InChIKey of 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide?
The InChIKey is XPEZKAAATBWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-10-2-4-11(5-3-10)16-13-8-12(17(24)23-18(20)21)6-7-15(13)22-9-14(16)19/h2-9H,1H3,(H4,20,21,23,24).
What are the key properties of 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide?
3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide has a molecular weight of 338.80 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide is sourced from PubChem (CID 67961452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).