2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine

C12H19N5O2 — CID 123616116

IUPAC2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=N/C(N)=N/CCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19N5O2/c1-17(2)12(14)16-11(13)15-6-5-8-3-4-9(18)10(19)7-8/h3-4,7,18-19H,5-6H2,1-2H3,(H4,13,14,15,16)
InChIKeyHRSWLQUBZFBZEM-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.17
Rot. Bonds3

About 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine

2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine (PubChem CID 123616116) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
PubChem CID123616116
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=N/C(N)=N/CCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19N5O2/c1-17(2)12(14)16-11(13)15-6-5-8-3-4-9(18)10(19)7-8/h3-4,7,18-19H,5-6H2,1-2H3,(H4,13,14,15,16)
InChIKeyHRSWLQUBZFBZEM-UHFFFAOYSA-N
XLogP-0.17
TPSA120.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine (CID 123616116) is 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine is CN(C)C(N)=N/C(N)=N/CCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The InChIKey is HRSWLQUBZFBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-17(2)12(14)16-11(13)15-6-5-8-3-4-9(18)10(19)7-8/h3-4,7,18-19H,5-6H2,1-2H3,(H4,13,14,15,16).
What are the key properties of 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine has a molecular weight of 265.32 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine is sourced from PubChem (CID 123616116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).