1-butyl-3-carbamimidoyl-2-methylguanidine

C7H17N5 — CID 176533702

IUPAC1-butyl-3-carbamimidoyl-2-methylguanidine
SMILES[H]/N=C(\N)N/C(=N/C)NCCCC
InChIInChI=1S/C7H17N5/c1-3-4-5-11-7(10-2)12-6(8)9/h3-5H2,1-2H3,(H5,8,9,10,11,12)
InChIKeyPYQNHFWWXLXICL-UHFFFAOYSA-N
MW171.25 g/mol
LogP-0.16
Rot. Bonds3

About 1-butyl-3-carbamimidoyl-2-methylguanidine

1-butyl-3-carbamimidoyl-2-methylguanidine (PubChem CID 176533702) has the molecular formula C7H17N5 and a molecular weight of 171.25 g/mol. Its IUPAC name is 1-butyl-3-carbamimidoyl-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-carbamimidoyl-2-methylguanidine
PubChem CID176533702
Molecular FormulaC7H17N5
Molecular Weight171.25 g/mol
Exact Mass171.15
IUPAC Name1-butyl-3-carbamimidoyl-2-methylguanidine
SMILES[H]/N=C(\N)N/C(=N/C)NCCCC
InChIInChI=1S/C7H17N5/c1-3-4-5-11-7(10-2)12-6(8)9/h3-5H2,1-2H3,(H5,8,9,10,11,12)
InChIKeyPYQNHFWWXLXICL-UHFFFAOYSA-N
XLogP-0.16
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
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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Related Compounds

1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid
CID 176523620
2-butyl-1-carbamimidoyl-3-ethylguanidine
CID 176518606
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
1-butyl-2-methylguanidine;propane
CID 163254942
(Z)-3-(butylamino)but-2-enimidamide
CID 146481635
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
1-carbamimidoyl-2-hexylguanidine
CID 176518657
2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
1-carbamimidoyl-2-methylguanidine;hydrochloride
CID 176516778
1-(9-carbamimidamidononyl)guanidine
CID 176533990
1-butyl-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111151966
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-carbamimidoyl-2-methylguanidine?
The IUPAC name of 1-butyl-3-carbamimidoyl-2-methylguanidine (CID 176533702) is 1-butyl-3-carbamimidoyl-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-carbamimidoyl-2-methylguanidine?
The canonical SMILES for 1-butyl-3-carbamimidoyl-2-methylguanidine is [H]/N=C(\N)N/C(=N/C)NCCCC.
What is the InChIKey of 1-butyl-3-carbamimidoyl-2-methylguanidine?
The InChIKey is PYQNHFWWXLXICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5/c1-3-4-5-11-7(10-2)12-6(8)9/h3-5H2,1-2H3,(H5,8,9,10,11,12).
What are the key properties of 1-butyl-3-carbamimidoyl-2-methylguanidine?
1-butyl-3-carbamimidoyl-2-methylguanidine has a molecular weight of 171.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-carbamimidoyl-2-methylguanidine is sourced from PubChem (CID 176533702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).