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

C22H19Cl2N5O2 — CID 20747457

IUPAC3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(Cl)cccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-6-8-14(9-7-13)21(30)28-19-16(4-3-5-17(19)24)22(31)27-18-11-10-15(23)12-26-18/h3-12,25H,1-2H3,(H,28,30)(H,26,27,31)/b25-20-
InChIKeyLJYUVBYMIPFMRT-QQTULTPQSA-N
MW456.33 g/mol
LogP4.78
Rot. Bonds5

About 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide

3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 20747457) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID20747457
Molecular FormulaC22H19Cl2N5O2
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(Cl)cccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-6-8-14(9-7-13)21(30)28-19-16(4-3-5-17(19)24)22(31)27-18-11-10-15(23)12-26-18/h3-12,25H,1-2H3,(H,28,30)(H,26,27,31)/b25-20-
InChIKeyLJYUVBYMIPFMRT-QQTULTPQSA-N
XLogP4.78
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.78
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 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 20747457) is 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(Cl)cccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is LJYUVBYMIPFMRT-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-6-8-14(9-7-13)21(30)28-19-16(4-3-5-17(19)24)22(31)27-18-11-10-15(23)12-26-18/h3-12,25H,1-2H3,(H,28,30)(H,26,27,31)/b25-20-.
What are the key properties of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 456.33 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 20747457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).