N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide

C21H22N4O4 — CID 19955638

IUPACN-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc(OC)c2nc(-c3ccccc3C)cc(C(=O)N=C(N)N)c2c1OC
InChIInChI=1S/C21H22N4O4/c1-11-7-5-6-8-12(11)14-9-13(20(26)25-21(22)23)17-18(24-14)15(27-2)10-16(28-3)19(17)29-4/h5-10H,1-4H3,(H4,22,23,25,26)
InChIKeySVJHSHFXTLKAIV-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.65
Rot. Bonds5

About N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide

N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide (PubChem CID 19955638) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide
PubChem CID19955638
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc(OC)c2nc(-c3ccccc3C)cc(C(=O)N=C(N)N)c2c1OC
InChIInChI=1S/C21H22N4O4/c1-11-7-5-6-8-12(11)14-9-13(20(26)25-21(22)23)17-18(24-14)15(27-2)10-16(28-3)19(17)29-4/h5-10H,1-4H3,(H4,22,23,25,26)
InChIKeySVJHSHFXTLKAIV-UHFFFAOYSA-N
XLogP2.65
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide (CID 19955638) is N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide is COc1cc(OC)c2nc(-c3ccccc3C)cc(C(=O)N=C(N)N)c2c1OC.
What is the InChIKey of N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide?
The InChIKey is SVJHSHFXTLKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-11-7-5-6-8-12(11)14-9-13(20(26)25-21(22)23)17-18(24-14)15(27-2)10-16(28-3)19(17)29-4/h5-10H,1-4H3,(H4,22,23,25,26).
What are the key properties of N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide?
N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 19955638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).