2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine

C12H18N4O2 — CID 166828178

IUPAC2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine
SMILESCc1cc(C=O)c(O)c(CC(C)NN=C(N)N)c1
InChIInChI=1S/C12H18N4O2/c1-7-3-9(11(18)10(4-7)6-17)5-8(2)15-16-12(13)14/h3-4,6,8,15,18H,5H2,1-2H3,(H4,13,14,16)
InChIKeyGUWCUYOXAZWOHI-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.22
Rot. Bonds5

About 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine

2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine (PubChem CID 166828178) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine.

Molecular Properties

Compound Name2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine
PubChem CID166828178
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine
SMILESCc1cc(C=O)c(O)c(CC(C)NN=C(N)N)c1
InChIInChI=1S/C12H18N4O2/c1-7-3-9(11(18)10(4-7)6-17)5-8(2)15-16-12(13)14/h3-4,6,8,15,18H,5H2,1-2H3,(H4,13,14,16)
InChIKeyGUWCUYOXAZWOHI-UHFFFAOYSA-N
XLogP0.22
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine?
The IUPAC name of 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine (CID 166828178) is 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine.
What is the SMILES notation for 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine?
The canonical SMILES for 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine is Cc1cc(C=O)c(O)c(CC(C)NN=C(N)N)c1.
What is the InChIKey of 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine?
The InChIKey is GUWCUYOXAZWOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7-3-9(11(18)10(4-7)6-17)5-8(2)15-16-12(13)14/h3-4,6,8,15,18H,5H2,1-2H3,(H4,13,14,16).
What are the key properties of 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine?
2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine has a molecular weight of 250.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine is sourced from PubChem (CID 166828178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).