N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)

C90H84BrCl3N20O8 — CID 91354821

IUPACN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/2C23H22ClN5O2.C22H20BrN5O2.C22H20ClN5O2/c2*1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3;2*1-28(2)20(24)14-7-9-15(10-8-14)21(29)26-18-6-4-3-5-17(18)22(30)27-19-12-11-16(23)13-25-19/h2*4-13,25H,1-3H3,(H,27,30)(H,26,28,31);2*3-13,24H,1-2H3,(H,26,29)(H,25,27,30)/b2*25-21-;2*24-20-
InChIKeyXTHXKMIZOPYIKI-ALIHITHNSA-N
MW1760.06 g/mol
LogP17.23
Rot. Bonds20

About N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)

N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide) (PubChem CID 91354821) has the molecular formula C90H84BrCl3N20O8 and a molecular weight of 1760.06 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide).

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)
PubChem CID91354821
Molecular FormulaC90H84BrCl3N20O8
Molecular Weight1760.06 g/mol
Exact Mass1756.50
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/2C23H22ClN5O2.C22H20BrN5O2.C22H20ClN5O2/c2*1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3;2*1-28(2)20(24)14-7-9-15(10-8-14)21(29)26-18-6-4-3-5-17(18)22(30)27-19-12-11-16(23)13-25-19/h2*4-13,25H,1-3H3,(H,27,30)(H,26,28,31);2*3-13,24H,1-2H3,(H,26,29)(H,25,27,30)/b2*25-21-;2*24-20-
InChIKeyXTHXKMIZOPYIKI-ALIHITHNSA-N
XLogP17.23
TPSA392.72 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.06
LogP ≤ 517.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide) with MolForge

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Related Compounds

N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 44449252
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-ethylbenzamide
CID 44565624
N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728040
N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728098
N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide
CID 142083604
4-amino-N,N,3-trimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N,N,3-trimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
CID 159097441
4-amino-N,N,3-trimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N,N,3-trimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
CID 159615965
4-amino-N-[2-(diethylamino)ethyl]-3-methylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
CID 160158239
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-dimethylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide;N-(5-bromo-2-pyridinyl)-4,5-dimethyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(trifluoromethyl)benzamide
CID 160669517
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10184655
5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
CID 10300644

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide) (CID 91354821) is N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide).
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide) is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)?
The InChIKey is XTHXKMIZOPYIKI-ALIHITHNSA-N. The full InChI is InChI=1S/2C23H22ClN5O2.C22H20BrN5O2.C22H20ClN5O2/c2*1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3;2*1-28(2)20(24)14-7-9-15(10-8-14)21(29)26-18-6-4-3-5-17(18)22(30)27-19-12-11-16(23)13-25-19/h2*4-13,25H,1-3H3,(H,27,30)(H,26,28,31);2*3-13,24H,1-2H3,(H,26,29)(H,25,27,30)/b2*25-21-;2*24-20-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide)?
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide) has a molecular weight of 1760.06 g/mol, XLogP of 17.23, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide) is sourced from PubChem (CID 91354821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).