2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine

C9H21N5O — CID 176540769

IUPAC2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine
SMILES[H]/N=C(\N)N=C(N)N(C)C(CO)CC(C)C
InChIInChI=1S/C9H21N5O/c1-6(2)4-7(5-15)14(3)9(12)13-8(10)11/h6-7,15H,4-5H2,1-3H3,(H5,10,11,12,13)
InChIKeyIPPIQBRCXVAPDS-UHFFFAOYSA-N
MW215.30 g/mol
LogP-0.47
Rot. Bonds4

About 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine

2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine (PubChem CID 176540769) has the molecular formula C9H21N5O and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine.

Molecular Properties

Compound Name2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine
PubChem CID176540769
Molecular FormulaC9H21N5O
Molecular Weight215.30 g/mol
Exact Mass215.17
IUPAC Name2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine
SMILES[H]/N=C(\N)N=C(N)N(C)C(CO)CC(C)C
InChIInChI=1S/C9H21N5O/c1-6(2)4-7(5-15)14(3)9(12)13-8(10)11/h6-7,15H,4-5H2,1-3H3,(H5,10,11,12,13)
InChIKeyIPPIQBRCXVAPDS-UHFFFAOYSA-N
XLogP-0.47
TPSA111.72 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine?
The IUPAC name of 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine (CID 176540769) is 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine.
What is the SMILES notation for 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine?
The canonical SMILES for 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine is [H]/N=C(\N)N=C(N)N(C)C(CO)CC(C)C.
What is the InChIKey of 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine?
The InChIKey is IPPIQBRCXVAPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5O/c1-6(2)4-7(5-15)14(3)9(12)13-8(10)11/h6-7,15H,4-5H2,1-3H3,(H5,10,11,12,13).
What are the key properties of 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine?
2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine has a molecular weight of 215.30 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1-(1-hydroxy-4-methylpentan-2-yl)-1-methylguanidine is sourced from PubChem (CID 176540769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).