1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H32N8O2 — CID 11495120

About 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11495120) has the molecular formula C19H32N8O2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 11495120
• Molecular Formula: C19H32N8O2
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.26
• IUPAC Name: 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.[H]/N=C(\N)N=C(N)N
• InChI: InChI=1S/C17H25N3O2.C2H7N5/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16;3-1(4)7-2(5)6/h12-14,19,22H,1-8,10-11H2;(H7,3,4,5,6,7)/t12-,13+,14-,16?,17?;/m0./s1
• InChIKey: HSBYYQRSAMNNDX-KFAPSWDBSA-N
• XLogP: -0.67
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11495120) is 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.[H]/N=C(\N)N=C(N)N.

What is the InChIKey of 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is HSBYYQRSAMNNDX-KFAPSWDBSA-N. The full InChI is InChI=1S/C17H25N3O2.C2H7N5/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16;3-1(4)7-2(5)6/h12-14,19,22H,1-8,10-11H2;(H7,3,4,5,6,7)/t12-,13+,14-,16?,17?;/m0./s1.

What are the key properties of 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?

1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 404.52 g/mol, XLogP of -0.67, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11495120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).