1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine

C11H15N5O — CID 168602691

IUPAC1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
SMILESCCC(=O)c1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C11H15N5O/c1-2-9(17)7-5-3-4-6-8(7)15-11(14)16-10(12)13/h3-6H,2H2,1H3,(H6,12,13,14,15,16)
InChIKeyQXYZQBNJZGEPAG-UHFFFAOYSA-N
MW233.28 g/mol
LogP0.50
Rot. Bonds3

About 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine

1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine (PubChem CID 168602691) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
PubChem CID168602691
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
SMILESCCC(=O)c1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C11H15N5O/c1-2-9(17)7-5-3-4-6-8(7)15-11(14)16-10(12)13/h3-6H,2H2,1H3,(H6,12,13,14,15,16)
InChIKeyQXYZQBNJZGEPAG-UHFFFAOYSA-N
XLogP0.50
TPSA119.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
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 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine (CID 168602691) is 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine is CCC(=O)c1ccccc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine?
The InChIKey is QXYZQBNJZGEPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-2-9(17)7-5-3-4-6-8(7)15-11(14)16-10(12)13/h3-6H,2H2,1H3,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine?
1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine has a molecular weight of 233.28 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine is sourced from PubChem (CID 168602691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).