1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine

C12H19N3 — CID 146532026

IUPAC1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine
SMILESCCN/C(=N\C)N(C)C1=CCC=CC=C1
InChIInChI=1S/C12H19N3/c1-4-14-12(13-2)15(3)11-9-7-5-6-8-10-11/h5-7,9-10H,4,8H2,1-3H3,(H,13,14)
InChIKeyUVNIONIFUHNNGP-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.91
Rot. Bonds2

About 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine

1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine (PubChem CID 146532026) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine
PubChem CID146532026
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine
SMILESCCN/C(=N\C)N(C)C1=CCC=CC=C1
InChIInChI=1S/C12H19N3/c1-4-14-12(13-2)15(3)11-9-7-5-6-8-10-11/h5-7,9-10H,4,8H2,1-3H3,(H,13,14)
InChIKeyUVNIONIFUHNNGP-UHFFFAOYSA-N
XLogP1.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine?
The IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine (CID 146532026) is 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine.
What is the SMILES notation for 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine?
The canonical SMILES for 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine is CCN/C(=N\C)N(C)C1=CCC=CC=C1.
What is the InChIKey of 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine?
The InChIKey is UVNIONIFUHNNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-4-14-12(13-2)15(3)11-9-7-5-6-8-10-11/h5-7,9-10H,4,8H2,1-3H3,(H,13,14).
What are the key properties of 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine?
1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine has a molecular weight of 205.30 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine is sourced from PubChem (CID 146532026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).