3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide

C₂₄H₂₅N₇O₂ — CID 10160636

About 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide

3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide (PubChem CID 10160636) has the molecular formula C₂₄H₂₅N₇O₂ and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide.

Molecular Properties

• Compound Name: 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide
• PubChem CID: 10160636
• Molecular Formula: C₂₄H₂₅N₇O₂
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.21
• IUPAC Name: 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide
• SMILES: N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1
• InChI: InChI=1S/C24H25N7O2/c25-16-29-24(31-21-5-1-3-18(13-21)23(26)33)30-20-8-6-17(7-9-20)10-12-28-15-22(32)19-4-2-11-27-14-19/h1-9,11,13-14,22,28,32H,10,12,15H2,(H2,26,33)(H2,29,30,31)/t22-/m0/s1
• InChIKey: UPWFWUGEOVNJIM-QFIPXVFZSA-N
• XLogP: 2.22
• TPSA: 148.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?

The IUPAC name of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide (CID 10160636) is 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide.

What is the SMILES notation for 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?

The canonical SMILES for 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide is N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1.

What is the InChIKey of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?

The InChIKey is UPWFWUGEOVNJIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N7O2/c25-16-29-24(31-21-5-1-3-18(13-21)23(26)33)30-20-8-6-17(7-9-20)10-12-28-15-22(32)19-4-2-11-27-14-19/h1-9,11,13-14,22,28,32H,10,12,15H2,(H2,26,33)(H2,29,30,31)/t22-/m0/s1.

What are the key properties of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?

3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide has a molecular weight of 443.51 g/mol, XLogP of 2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide is sourced from PubChem (CID 10160636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10160636 — identifiers, structure, computed properties (public domain)

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