2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide

C21H22N4O — CID 19955934

IUPAC2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
SMILESCCC(C)c1ccccc1-c1cc(C(=O)N=C(N)N)c2ccccc2n1
InChIInChI=1S/C21H22N4O/c1-3-13(2)14-8-4-5-9-15(14)19-12-17(20(26)25-21(22)23)16-10-6-7-11-18(16)24-19/h4-13H,3H2,1-2H3,(H4,22,23,25,26)
InChIKeyNFBGVCJWYNKRKQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.83
Rot. Bonds4

About 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide

2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide (PubChem CID 19955934) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
PubChem CID19955934
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
SMILESCCC(C)c1ccccc1-c1cc(C(=O)N=C(N)N)c2ccccc2n1
InChIInChI=1S/C21H22N4O/c1-3-13(2)14-8-4-5-9-15(14)19-12-17(20(26)25-21(22)23)16-10-6-7-11-18(16)24-19/h4-13H,3H2,1-2H3,(H4,22,23,25,26)
InChIKeyNFBGVCJWYNKRKQ-UHFFFAOYSA-N
XLogP3.83
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.83
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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Related Compounds

N-(diaminomethylidene)-2-[2-(3-methylpentyl)phenyl]quinoline-4-carboxamide
CID 19955955
2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
CID 23204031
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
CID 19955997
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
2-(2-cyclopentyloxyphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955850
N-(diaminomethylidene)-2-[4-(2,2-dimethylbutyl)phenyl]quinoline-4-carboxamide
CID 22372954
N-(diaminomethylidene)-7-ethoxy-2-phenylquinoline-4-carboxamide
CID 54075171
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
CID 19955653
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013
2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
2-(2-aminophenyl)quinoline-4-carboxylic acid
CID 131879149

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
The IUPAC name of 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide (CID 19955934) is 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
The canonical SMILES for 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide is CCC(C)c1ccccc1-c1cc(C(=O)N=C(N)N)c2ccccc2n1.
What is the InChIKey of 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
The InChIKey is NFBGVCJWYNKRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-13(2)14-8-4-5-9-15(14)19-12-17(20(26)25-21(22)23)16-10-6-7-11-18(16)24-19/h4-13H,3H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide is sourced from PubChem (CID 19955934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).