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

C44H51N13O2 — CID 172943021

IUPAC4-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
SMILESC.C.C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(N)cc2)cc1.C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C)cc34)cc2)cc1
InChIInChI=1S/C26H25N7O.C16H18N6O.2CH4/c1-16-3-12-23-22(15-16)24(13-14-29-23)30-20-10-6-19(7-11-20)25(34)31-21-8-4-18(5-9-21)17(2)32-33-26(27)28;1-10(21-22-16(18)19)11-4-8-14(9-5-11)20-15(23)12-2-6-13(17)7-3-12;;/h3-15H,1-2H3,(H,29,30)(H,31,34)(H4,27,28,33);2-9H,17H2,1H3,(H,20,23)(H4,18,19,22);2*1H4/b32-17+;21-10+;;
InChIKeyXEFCFBFVURMSFK-CEZABPBDSA-N
MW793.98 g/mol
LogP7.33
Rot. Bonds10

About 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

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 (PubChem CID 172943021) has the molecular formula C44H51N13O2 and a molecular weight of 793.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID172943021
Molecular FormulaC44H51N13O2
Molecular Weight793.98 g/mol
Exact Mass793.43
IUPAC Name4-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
SMILESC.C.C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(N)cc2)cc1.C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C)cc34)cc2)cc1
InChIInChI=1S/C26H25N7O.C16H18N6O.2CH4/c1-16-3-12-23-22(15-16)24(13-14-29-23)30-20-10-6-19(7-11-20)25(34)31-21-8-4-18(5-9-21)17(2)32-33-26(27)28;1-10(21-22-16(18)19)11-4-8-14(9-5-11)20-15(23)12-2-6-13(17)7-3-12;;/h3-15H,1-2H3,(H,29,30)(H,31,34)(H4,27,28,33);2-9H,17H2,1H3,(H,20,23)(H4,18,19,22);2*1H4/b32-17+;21-10+;;
InChIKeyXEFCFBFVURMSFK-CEZABPBDSA-N
XLogP7.33
TPSA262.66 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.98
LogP ≤ 57.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
CID 58472452
N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride
CID 86621649
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide
CID 67200918
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]benzamide
CID 142700397
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 121273693
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methyl-1H-indole-2-carboxamide
CID 123184653
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(N)cc2)cc1.C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C)cc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is XEFCFBFVURMSFK-CEZABPBDSA-N. The full InChI is InChI=1S/C26H25N7O.C16H18N6O.2CH4/c1-16-3-12-23-22(15-16)24(13-14-29-23)30-20-10-6-19(7-11-20)25(34)31-21-8-4-18(5-9-21)17(2)32-33-26(27)28;1-10(21-22-16(18)19)11-4-8-14(9-5-11)20-15(23)12-2-6-13(17)7-3-12;;/h3-15H,1-2H3,(H,29,30)(H,31,34)(H4,27,28,33);2-9H,17H2,1H3,(H,20,23)(H4,18,19,22);2*1H4/b32-17+;21-10+;;.
What are the key properties of 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?
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 has a molecular weight of 793.98 g/mol, XLogP of 7.33, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172943021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).