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

C22H19BrClN5O2 — CID 10300644

IUPAC5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C22H19BrClN5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyIXEUGLASPOBVRT-QQTULTPQSA-N
MW500.78 g/mol
LogP4.89
Rot. Bonds5

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

5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 10300644) has the molecular formula C22H19BrClN5O2 and a molecular weight of 500.78 g/mol. Its IUPAC name is 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID10300644
Molecular FormulaC22H19BrClN5O2
Molecular Weight500.78 g/mol
Exact Mass499.04
IUPAC Name5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C22H19BrClN5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyIXEUGLASPOBVRT-QQTULTPQSA-N
XLogP4.89
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.78
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 10300644) is 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is IXEUGLASPOBVRT-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19BrClN5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-.
What are the key properties of 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 500.78 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 10300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).