N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide

C26H25N7O — CID 58472452

IUPACN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
SMILESC/C(=N\N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(C)cc34)cc2)c1
InChIInChI=1S/C26H25N7O/c1-16-6-11-23-22(14-16)24(12-13-29-23)30-20-9-7-18(8-10-20)25(34)31-21-5-3-4-19(15-21)17(2)32-33-26(27)28/h3-15H,1-2H3,(H,29,30)(H,31,34)(H4,27,28,33)/b32-17+
InChIKeyZBBHTFGNUOQUBD-VTNSRFBWSA-N
MW451.53 g/mol
LogP4.54
Rot. Bonds6

About N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide

N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide (PubChem CID 58472452) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
PubChem CID58472452
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC NameN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
SMILESC/C(=N\N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(C)cc34)cc2)c1
InChIInChI=1S/C26H25N7O/c1-16-6-11-23-22(14-16)24(12-13-29-23)30-20-9-7-18(8-10-20)25(34)31-21-5-3-4-19(15-21)17(2)32-33-26(27)28/h3-15H,1-2H3,(H,29,30)(H,31,34)(H4,27,28,33)/b32-17+
InChIKeyZBBHTFGNUOQUBD-VTNSRFBWSA-N
XLogP4.54
TPSA130.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide;N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide;methane
CID 172943021
N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride
CID 86621649
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
4-[(6-methylquinolin-4-yl)amino]-3-phosphanyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225894
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
3-anilino-N-[3-[(6-methoxyquinolin-4-yl)amino]phenyl]benzamide
CID 170001905
3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
CID 24858115

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide (CID 58472452) is N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide is C/C(=N\N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(C)cc34)cc2)c1.
What is the InChIKey of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide?
The InChIKey is ZBBHTFGNUOQUBD-VTNSRFBWSA-N. The full InChI is InChI=1S/C26H25N7O/c1-16-6-11-23-22(14-16)24(12-13-29-23)30-20-9-7-18(8-10-20)25(34)31-21-5-3-4-19(15-21)17(2)32-33-26(27)28/h3-15H,1-2H3,(H,29,30)(H,31,34)(H4,27,28,33)/b32-17+.
What are the key properties of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide?
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide has a molecular weight of 451.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 58472452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).