2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine

C17H19N3O — CID 139674783

IUPAC2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine
SMILESCC(=O)c1cccc(-c2ccccc2)c1/N=C(\N)N(C)C
InChIInChI=1S/C17H19N3O/c1-12(21)14-10-7-11-15(13-8-5-4-6-9-13)16(14)19-17(18)20(2)3/h4-11H,1-3H3,(H2,18,19)
InChIKeyKPPRTRSGVNVKMO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.06
Rot. Bonds3

About 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine

2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine (PubChem CID 139674783) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine
PubChem CID139674783
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine
SMILESCC(=O)c1cccc(-c2ccccc2)c1/N=C(\N)N(C)C
InChIInChI=1S/C17H19N3O/c1-12(21)14-10-7-11-15(13-8-5-4-6-9-13)16(14)19-17(18)20(2)3/h4-11H,1-3H3,(H2,18,19)
InChIKeyKPPRTRSGVNVKMO-UHFFFAOYSA-N
XLogP3.06
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine?
The IUPAC name of 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine (CID 139674783) is 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine.
What is the SMILES notation for 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine?
The canonical SMILES for 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine is CC(=O)c1cccc(-c2ccccc2)c1/N=C(\N)N(C)C.
What is the InChIKey of 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine?
The InChIKey is KPPRTRSGVNVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12(21)14-10-7-11-15(13-8-5-4-6-9-13)16(14)19-17(18)20(2)3/h4-11H,1-3H3,(H2,18,19).
What are the key properties of 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine?
2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine has a molecular weight of 281.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine is sourced from PubChem (CID 139674783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).