N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

C11H16N4 — CID 160503693

IUPACN'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
SMILES[2H]c1cc([2H])c([2H])c(C([2H])C/N=C(\N)N=C(C)N)c1
InChIInChI=1S/C11H16N4/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H4,12,13,14,15)/i3D,4D,5D,7D
InChIKeyRHNOFMBNSFLJPW-GDUMDNCPSA-N
MW208.30 g/mol
LogP0.92
Rot. Bonds3

About N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (PubChem CID 160503693) has the molecular formula C11H16N4 and a molecular weight of 208.30 g/mol. Its IUPAC name is N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
PubChem CID160503693
Molecular FormulaC11H16N4
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC NameN'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
SMILES[2H]c1cc([2H])c([2H])c(C([2H])C/N=C(\N)N=C(C)N)c1
InChIInChI=1S/C11H16N4/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H4,12,13,14,15)/i3D,4D,5D,7D
InChIKeyRHNOFMBNSFLJPW-GDUMDNCPSA-N
XLogP0.92
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.92
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 N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The IUPAC name of N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (CID 160503693) is N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.
What is the SMILES notation for N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The canonical SMILES for N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is [2H]c1cc([2H])c([2H])c(C([2H])C/N=C(\N)N=C(C)N)c1.
What is the InChIKey of N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The InChIKey is RHNOFMBNSFLJPW-GDUMDNCPSA-N. The full InChI is InChI=1S/C11H16N4/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H4,12,13,14,15)/i3D,4D,5D,7D.
What are the key properties of N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide has a molecular weight of 208.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is sourced from PubChem (CID 160503693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).