5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide

C22H19Cl2N5O3 — CID 18727880

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H19Cl2N5O3/c1-26-20(25)12-3-5-13(6-4-12)21(30)29-19-16(9-15(24)10-17(19)32-2)22(31)28-18-8-7-14(23)11-27-18/h3-11H,1-2H3,(H2,25,26)(H,29,30)(H,27,28,31)
InChIKeyVVTXOXFSCXPKDC-UHFFFAOYSA-N
MW472.33 g/mol
LogP4.24
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 18727880) has the molecular formula C22H19Cl2N5O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID18727880
Molecular FormulaC22H19Cl2N5O3
Molecular Weight472.33 g/mol
Exact Mass471.09
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H19Cl2N5O3/c1-26-20(25)12-3-5-13(6-4-12)21(30)29-19-16(9-15(24)10-17(19)32-2)22(31)28-18-8-7-14(23)11-27-18/h3-11H,1-2H3,(H2,25,26)(H,29,30)(H,27,28,31)
InChIKeyVVTXOXFSCXPKDC-UHFFFAOYSA-N
XLogP4.24
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-3-hydroxy-5-methyl-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 89063265
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CID 10185995
4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
CID 22612506
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020945
5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide
CID 142175187
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CID 47122719
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4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
CID 16732265
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
CID 18376615
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728074
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide (CID 18727880) is 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide is C/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is VVTXOXFSCXPKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3/c1-26-20(25)12-3-5-13(6-4-12)21(30)29-19-16(9-15(24)10-17(19)32-2)22(31)28-18-8-7-14(23)11-27-18/h3-11H,1-2H3,(H2,25,26)(H,29,30)(H,27,28,31).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 472.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).