1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine

C18H31N5 — CID 25209322

IUPAC1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(C)cc1
InChIInChI=1S/C18H31N5/c1-3-4-5-6-7-8-13-21-17(19)23-18(20)22-14-16-11-9-15(2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H5,19,20,21,22,23)
InChIKeyMEEVFQIUFSIZIR-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.07
Rot. Bonds9

About 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine

1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine (PubChem CID 25209322) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine.

Molecular Properties

Compound Name1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine
PubChem CID25209322
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(C)cc1
InChIInChI=1S/C18H31N5/c1-3-4-5-6-7-8-13-21-17(19)23-18(20)22-14-16-11-9-15(2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H5,19,20,21,22,23)
InChIKeyMEEVFQIUFSIZIR-UHFFFAOYSA-N
XLogP3.07
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine?
The IUPAC name of 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine (CID 25209322) is 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine.
What is the SMILES notation for 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine?
The canonical SMILES for 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine is CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(C)cc1.
What is the InChIKey of 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine?
The InChIKey is MEEVFQIUFSIZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-3-4-5-6-7-8-13-21-17(19)23-18(20)22-14-16-11-9-15(2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H5,19,20,21,22,23).
What are the key properties of 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine?
1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine has a molecular weight of 317.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-2-octylguanidine is sourced from PubChem (CID 25209322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).