N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide

C23H26N4O — CID 19955997

IUPACN-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
SMILESCC(c1cccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)c1)C(C)(C)C
InChIInChI=1S/C23H26N4O/c1-14(23(2,3)4)15-8-7-9-16(12-15)20-13-18(21(28)27-22(24)25)17-10-5-6-11-19(17)26-20/h5-14H,1-4H3,(H4,24,25,27,28)
InChIKeyYIKHUQVJEYXWJT-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.47
Rot. Bonds3

About N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide

N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide (PubChem CID 19955997) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
PubChem CID19955997
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
SMILESCC(c1cccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)c1)C(C)(C)C
InChIInChI=1S/C23H26N4O/c1-14(23(2,3)4)15-8-7-9-16(12-15)20-13-18(21(28)27-22(24)25)17-10-5-6-11-19(17)26-20/h5-14H,1-4H3,(H4,24,25,27,28)
InChIKeyYIKHUQVJEYXWJT-UHFFFAOYSA-N
XLogP4.47
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.47
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

2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
N-(diaminomethylidene)-2-[4-(2,2-dimethylbutyl)phenyl]quinoline-4-carboxamide
CID 22372954
2-(3-cyclohexylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955732
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-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955934
N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide
CID 54554594
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
N-(diaminomethylidene)-7-ethoxy-2-phenylquinoline-4-carboxamide
CID 54075171
N-(diaminomethylidene)-2-[2-(3-methylpentyl)phenyl]quinoline-4-carboxamide
CID 19955955
2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
CID 23204031
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide (CID 19955997) is N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide is CC(c1cccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)c1)C(C)(C)C.
What is the InChIKey of N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide?
The InChIKey is YIKHUQVJEYXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-14(23(2,3)4)15-8-7-9-16(12-15)20-13-18(21(28)27-22(24)25)17-10-5-6-11-19(17)26-20/h5-14H,1-4H3,(H4,24,25,27,28).
What are the key properties of N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide?
N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 19955997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).