N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide

C22H23N5O2 — CID 54554594

IUPACN-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide
SMILESCC(C)(C)C(=O)Nc1ccc2c(C(=O)N=C(N)N)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C22H23N5O2/c1-22(2,3)20(29)25-14-9-10-15-16(19(28)27-21(23)24)12-17(26-18(15)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,25,29)(H4,23,24,27,28)
InChIKeyZMHBTVATPYZKOR-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.30
Rot. Bonds3

About N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide

N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide (PubChem CID 54554594) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide
PubChem CID54554594
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide
SMILESCC(C)(C)C(=O)Nc1ccc2c(C(=O)N=C(N)N)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C22H23N5O2/c1-22(2,3)20(29)25-14-9-10-15-16(19(28)27-21(23)24)12-17(26-18(15)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,25,29)(H4,23,24,27,28)
InChIKeyZMHBTVATPYZKOR-UHFFFAOYSA-N
XLogP3.30
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-7-ethoxy-2-phenylquinoline-4-carboxamide
CID 54075171
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
CID 19955997
N-(diaminomethylidene)-2-[4-(2,2-dimethylbutyl)phenyl]quinoline-4-carboxamide
CID 22372954
N-[4-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 23856573
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
CID 19955653
2-(3-cyclohexylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955732
2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
CID 23204031
N-[4-[2,6-bis[4-(2,2-dimethylpropanoylamino)phenyl]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 2835770
7-acetamido-2-(4-ethylphenyl)quinoline-4-carboxylic acid
CID 18073631

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide (CID 54554594) is N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide is CC(C)(C)C(=O)Nc1ccc2c(C(=O)N=C(N)N)cc(-c3ccccc3)nc2c1.
What is the InChIKey of N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide?
The InChIKey is ZMHBTVATPYZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-22(2,3)20(29)25-14-9-10-15-16(19(28)27-21(23)24)12-17(26-18(15)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,25,29)(H4,23,24,27,28).
What are the key properties of N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide?
N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-7-(2,2-dimethylpropanoylamino)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 54554594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).