N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide

C45H43ClN10O6 — CID 160503015

About N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide

N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide (PubChem CID 160503015) has the molecular formula C45H43ClN10O6 and a molecular weight of 855.36 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide
• PubChem CID: 160503015
• Molecular Formula: C45H43ClN10O6
• Molecular Weight: 855.36 g/mol
• Exact Mass: 854.31
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide
• SMILES: C/N=C(\N)c1ccc(C(=O)Nc2ccc(CO)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(CO)cc2C(=O)Nc2ccccn2)cc1)N(C)C
• InChI: InChI=1S/C23H23N5O3.C22H20ClN5O3/c1-28(2)21(24)16-7-9-17(10-8-16)22(30)26-19-11-6-15(14-29)13-18(19)23(31)27-20-5-3-4-12-25-20;1-25-20(24)14-3-5-15(6-4-14)21(30)27-18-8-2-13(12-29)10-17(18)22(31)28-19-9-7-16(23)11-26-19/h3-13,24,29H,14H2,1-2H3,(H,26,30)(H,25,27,31);2-11,29H,12H2,1H3,(H2,24,25)(H,27,30)(H,26,28,31)/b24-21-
• InChIKey: QSANEPHUPCQHGY-KKPJOBIBSA-N
• XLogP: 6.03
• TPSA: 248.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.36
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide (CID 160503015) is N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide is C/N=C(\N)c1ccc(C(=O)Nc2ccc(CO)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(CO)cc2C(=O)Nc2ccccn2)cc1)N(C)C.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide?

The InChIKey is QSANEPHUPCQHGY-KKPJOBIBSA-N. The full InChI is InChI=1S/C23H23N5O3.C22H20ClN5O3/c1-28(2)21(24)16-7-9-17(10-8-16)22(30)26-19-11-6-15(14-29)13-18(19)23(31)27-20-5-3-4-12-25-20;1-25-20(24)14-3-5-15(6-4-14)21(30)27-18-8-2-13(12-29)10-17(18)22(31)28-19-9-7-16(23)11-26-19/h3-13,24,29H,14H2,1-2H3,(H,26,30)(H,25,27,31);2-11,29H,12H2,1H3,(H2,24,25)(H,27,30)(H,26,28,31)/b24-21-;.

What are the key properties of N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide?

N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide has a molecular weight of 855.36 g/mol, XLogP of 6.03, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 160503015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).