1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine

C13H27N5 — CID 53307661

IUPAC1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine
SMILES[H]/N=C(/N=C(\N)N(C)C1CCCCC1)N(CC)CC
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 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine

1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine (PubChem CID 53307661) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine
PubChem CID53307661
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine
SMILES[H]/N=C(/N=C(\N)N(C)C1CCCCC1)N(CC)CC
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 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine?
The IUPAC name of 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine (CID 53307661) is 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine.
What is the SMILES notation for 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine?
The canonical SMILES for 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine is [H]/N=C(/N=C(\N)N(C)C1CCCCC1)N(CC)CC.
What is the InChIKey of 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine?
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 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine?
1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine 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 1-cyclohexyl-2-(N,N-diethylcarbamimidoyl)-1-methylguanidine is sourced from PubChem (CID 53307661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).