2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine

C11H19N5 — CID 157340926

IUPAC2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=N/C(N)=N/CCC1=CCC=C1
InChIInChI=1S/C11H19N5/c1-16(2)11(13)15-10(12)14-8-7-9-5-3-4-6-9/h3,5-6H,4,7-8H2,1-2H3,(H4,12,13,14,15)
InChIKeyMKLDKTSVJUANQA-UHFFFAOYSA-N
MW221.31 g/mol
LogP0.45
Rot. Bonds3

About 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine

2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine (PubChem CID 157340926) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine
PubChem CID157340926
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=N/C(N)=N/CCC1=CCC=C1
InChIInChI=1S/C11H19N5/c1-16(2)11(13)15-10(12)14-8-7-9-5-3-4-6-9/h3,5-6H,4,7-8H2,1-2H3,(H4,12,13,14,15)
InChIKeyMKLDKTSVJUANQA-UHFFFAOYSA-N
XLogP0.45
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
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 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine (CID 157340926) is 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine is CN(C)C(N)=N/C(N)=N/CCC1=CCC=C1.
What is the InChIKey of 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine?
The InChIKey is MKLDKTSVJUANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5/c1-16(2)11(13)15-10(12)14-8-7-9-5-3-4-6-9/h3,5-6H,4,7-8H2,1-2H3,(H4,12,13,14,15).
What are the key properties of 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine?
2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine has a molecular weight of 221.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine is sourced from PubChem (CID 157340926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).