1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine

C9H21N5 — CID 90337316

IUPAC1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine
SMILESC/N=C(\N)N/C(N)=N/CCCC(C)C
InChIInChI=1S/C9H21N5/c1-7(2)5-4-6-13-9(11)14-8(10)12-3/h7H,4-6H2,1-3H3,(H5,10,11,12,13,14)
InChIKeyREGIMHAYSNGIQY-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.27
Rot. Bonds4

About 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine

1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine (PubChem CID 90337316) has the molecular formula C9H21N5 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine
PubChem CID90337316
Molecular FormulaC9H21N5
Molecular Weight199.30 g/mol
Exact Mass199.18
IUPAC Name1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine
SMILESC/N=C(\N)N/C(N)=N/CCCC(C)C
InChIInChI=1S/C9H21N5/c1-7(2)5-4-6-13-9(11)14-8(10)12-3/h7H,4-6H2,1-3H3,(H5,10,11,12,13,14)
InChIKeyREGIMHAYSNGIQY-UHFFFAOYSA-N
XLogP0.27
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.27
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'}

Analyze 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine?
The IUPAC name of 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine (CID 90337316) is 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine?
The canonical SMILES for 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine is C/N=C(\N)N/C(N)=N/CCCC(C)C.
What is the InChIKey of 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine?
The InChIKey is REGIMHAYSNGIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5/c1-7(2)5-4-6-13-9(11)14-8(10)12-3/h7H,4-6H2,1-3H3,(H5,10,11,12,13,14).
What are the key properties of 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine?
1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine has a molecular weight of 199.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-methylcarbamimidoyl)-2-(4-methylpentyl)guanidine is sourced from PubChem (CID 90337316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).