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

C94H88BrCl3N16O8 — CID 159006338

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/2C24H23ClN4O2.C23H21BrN4O2.C23H21ClN4O2/c2*1-15-4-5-18(20(12-15)24(31)28-22-11-10-19(25)14-27-22)13-21(30)16-6-8-17(9-7-16)23(26)29(2)3;2*1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h2*4-12,14,26H,13H2,1-3H3,(H,27,28,31);2*3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b2*26-23-;2*25-22-
InChIKeyJRYUBSGHUAPONL-STDQCBHGSA-N
MW1756.10 g/mol
LogP17.92
Rot. Bonds24

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

N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide) (PubChem CID 159006338) has the molecular formula C94H88BrCl3N16O8 and a molecular weight of 1756.10 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide).

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)
PubChem CID159006338
Molecular FormulaC94H88BrCl3N16O8
Molecular Weight1756.10 g/mol
Exact Mass1752.52
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/2C24H23ClN4O2.C23H21BrN4O2.C23H21ClN4O2/c2*1-15-4-5-18(20(12-15)24(31)28-22-11-10-19(25)14-27-22)13-21(30)16-6-8-17(9-7-16)23(26)29(2)3;2*1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h2*4-12,14,26H,13H2,1-3H3,(H,27,28,31);2*3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b2*26-23-;2*25-22-
InChIKeyJRYUBSGHUAPONL-STDQCBHGSA-N
XLogP17.92
TPSA344.60 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.10
LogP ≤ 517.92
H-Bond Donors ≤ 58
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-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide) with MolForge

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 59585411
N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 59585490
N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 59585413
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 59585427
3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 59585439
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 59585440
N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 59585444
N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 59585463
N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 59585478
N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
CID 90911924
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 90920317
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide;N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 90975925

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide) (CID 159006338) is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide).
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide) is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)?
The InChIKey is JRYUBSGHUAPONL-STDQCBHGSA-N. The full InChI is InChI=1S/2C24H23ClN4O2.C23H21BrN4O2.C23H21ClN4O2/c2*1-15-4-5-18(20(12-15)24(31)28-22-11-10-19(25)14-27-22)13-21(30)16-6-8-17(9-7-16)23(26)29(2)3;2*1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h2*4-12,14,26H,13H2,1-3H3,(H,27,28,31);2*3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b2*26-23-;2*25-22-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide)?
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide) has a molecular weight of 1756.10 g/mol, XLogP of 17.92, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;bis(N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide) is sourced from PubChem (CID 159006338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).