2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine

C15H20ClN5 — CID 147981009

IUPAC2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=N/C(N)=N/CCC1=CCc2ccc(Cl)cc21
InChIInChI=1S/C15H20ClN5/c1-21(2)15(18)20-14(17)19-8-7-11-4-3-10-5-6-12(16)9-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKeyITFKKIFJDFTBJO-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.86
Rot. Bonds3

About 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine

2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine (PubChem CID 147981009) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
PubChem CID147981009
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=N/C(N)=N/CCC1=CCc2ccc(Cl)cc21
InChIInChI=1S/C15H20ClN5/c1-21(2)15(18)20-14(17)19-8-7-11-4-3-10-5-6-12(16)9-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKeyITFKKIFJDFTBJO-UHFFFAOYSA-N
XLogP1.86
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.86
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-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine (CID 147981009) is 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine is CN(C)C(N)=N/C(N)=N/CCC1=CCc2ccc(Cl)cc21.
What is the InChIKey of 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The InChIKey is ITFKKIFJDFTBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-21(2)15(18)20-14(17)19-8-7-11-4-3-10-5-6-12(16)9-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine has a molecular weight of 305.81 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-[2-(6-chloro-3H-inden-1-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine is sourced from PubChem (CID 147981009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).