2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine

C22H41N9O — CID 167298913

About 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine

2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine (PubChem CID 167298913) has the molecular formula C22H41N9O and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine
• PubChem CID: 167298913
• Molecular Formula: C22H41N9O
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.34
• IUPAC Name: 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine
• SMILES: CCCCN(C)/C(N)=N/N(N)C/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N
• InChI: InChI=1S/C22H41N9O/c1-5-6-14-29(3)22(24)28-31(26)15-19(30(4)25)21(23)18-12-13-20(16(2)27-18)32-17-10-8-7-9-11-17/h12-13,17H,5-11,14-15,23,25-26H2,1-4H3,(H2,24,28)/b21-19-
• InChIKey: ORIKMYMRMJOJAU-VZCXRCSSSA-N
• XLogP: 1.67
• TPSA: 148.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine?

The IUPAC name of 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine (CID 167298913) is 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine.

What is the SMILES notation for 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine?

The canonical SMILES for 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine is CCCCN(C)/C(N)=N/N(N)C/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N.

What is the InChIKey of 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine?

The InChIKey is ORIKMYMRMJOJAU-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H41N9O/c1-5-6-14-29(3)22(24)28-31(26)15-19(30(4)25)21(23)18-12-13-20(16(2)27-18)32-17-10-8-7-9-11-17/h12-13,17H,5-11,14-15,23,25-26H2,1-4H3,(H2,24,28)/b21-19-.

What are the key properties of 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine?

2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine has a molecular weight of 447.63 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine is sourced from PubChem (CID 167298913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).