1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine

C20H19N3O — CID 118721787

IUPAC1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine
SMILESCC(=O)c1cccc(N(C)/C(N)=N/c2cccc3ccccc23)c1
InChIInChI=1S/C20H19N3O/c1-14(24)16-9-5-10-17(13-16)23(2)20(21)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-13H,1-2H3,(H2,21,22)
InChIKeyMTNVKUHDSNVQQV-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.12
Rot. Bonds3

About 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine

1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine (PubChem CID 118721787) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine.

Molecular Properties

Compound Name1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine
PubChem CID118721787
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine
SMILESCC(=O)c1cccc(N(C)/C(N)=N/c2cccc3ccccc23)c1
InChIInChI=1S/C20H19N3O/c1-14(24)16-9-5-10-17(13-16)23(2)20(21)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-13H,1-2H3,(H2,21,22)
InChIKeyMTNVKUHDSNVQQV-UHFFFAOYSA-N
XLogP4.12
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.12
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 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine?
The IUPAC name of 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine (CID 118721787) is 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine.
What is the SMILES notation for 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine?
The canonical SMILES for 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine is CC(=O)c1cccc(N(C)/C(N)=N/c2cccc3ccccc23)c1.
What is the InChIKey of 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine?
The InChIKey is MTNVKUHDSNVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-14(24)16-9-5-10-17(13-16)23(2)20(21)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-13H,1-2H3,(H2,21,22).
What are the key properties of 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine?
1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine has a molecular weight of 317.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine is sourced from PubChem (CID 118721787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).