2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine

C13H27N5 — CID 176524914

IUPAC2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine
SMILES[H]/N=C(\N=C(N)N(CC)CC)N(C)C1CCCCC1
InChIInChI=1S/C13H27N5/c1-4-18(5-2)13(15)16-12(14)17(3)11-9-7-6-8-10-11/h11H,4-10H2,1-3H3,(H3,14,15,16)
InChIKeyOOLGUVGTAYLMME-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.84
Rot. Bonds3

About 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine

2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine (PubChem CID 176524914) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine.

Molecular Properties

Compound Name2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine
PubChem CID176524914
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine
SMILES[H]/N=C(\N=C(N)N(CC)CC)N(C)C1CCCCC1
InChIInChI=1S/C13H27N5/c1-4-18(5-2)13(15)16-12(14)17(3)11-9-7-6-8-10-11/h11H,4-10H2,1-3H3,(H3,14,15,16)
InChIKeyOOLGUVGTAYLMME-UHFFFAOYSA-N
XLogP1.84
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine?
The IUPAC name of 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine (CID 176524914) is 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine.
What is the SMILES notation for 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine?
The canonical SMILES for 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine is [H]/N=C(\N=C(N)N(CC)CC)N(C)C1CCCCC1.
What is the InChIKey of 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine?
The InChIKey is OOLGUVGTAYLMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5/c1-4-18(5-2)13(15)16-12(14)17(3)11-9-7-6-8-10-11/h11H,4-10H2,1-3H3,(H3,14,15,16).
What are the key properties of 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine?
2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine has a molecular weight of 253.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclohexyl-N-methylcarbamimidoyl)-1,1-diethylguanidine is sourced from PubChem (CID 176524914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).