4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

C18H26N6O — CID 18998529

About 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 18998529) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
• PubChem CID: 18998529
• Molecular Formula: C18H26N6O
• Molecular Weight: 342.45 g/mol
• Exact Mass: 342.22
• IUPAC Name: 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
• SMILES: [H]/N=C(\N)N(C)C(C)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
• InChI: InChI=1S/C18H26N6O/c1-11(24(2)18(19)20)12-3-5-13(6-4-12)17(25)23-15-8-10-22-16-14(15)7-9-21-16/h7-13H,3-6H2,1-2H3,(H3,19,20)(H2,21,22,23,25)
• InChIKey: ISBMDXNORCLDNE-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 110.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 18998529) is 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is [H]/N=C(\N)N(C)C(C)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1.

What is the InChIKey of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

The InChIKey is ISBMDXNORCLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-11(24(2)18(19)20)12-3-5-13(6-4-12)17(25)23-15-8-10-22-16-14(15)7-9-21-16/h7-13H,3-6H2,1-2H3,(H3,19,20)(H2,21,22,23,25).

What are the key properties of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 18998529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).