N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

C11H16N4 — CID 160766298

IUPACN'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
SMILES[2H]c1ccc(C([2H])C/N=C(\N)N=C(C)N)c([2H])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)/i2D,5D,7D
InChIKeyRHNOFMBNSFLJPW-GTXUTXTRSA-N
MW207.30 g/mol
LogP0.92
Rot. Bonds3

About N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (PubChem CID 160766298) has the molecular formula C11H16N4 and a molecular weight of 207.30 g/mol. Its IUPAC name is N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
PubChem CID160766298
Molecular FormulaC11H16N4
Molecular Weight207.30 g/mol
Exact Mass207.16
IUPAC NameN'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
SMILES[2H]c1ccc(C([2H])C/N=C(\N)N=C(C)N)c([2H])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)/i2D,5D,7D
InChIKeyRHNOFMBNSFLJPW-GTXUTXTRSA-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 ≤ 500207.30
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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Related Compounds

N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160503693
N'-[N'-[2-deuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160503770
N'-[N'-[2,2-dideuterio-2-(2,3,4-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160503733
N'-[N'-[2-(2,3,4-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160766309
N'-[N'-[2,2-dideuterio-2-(2-deuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 158601375
N'-[N'-[1,1-dideuterio-2-(2,4,6-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 162173254
N'-[N'-[2-(2,3,6-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 158601367
N'-[N'-[2,2-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 162173255
N'-[N'-[2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 158601369
N'-[N'-[1-deuterio-2-(3,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160503687
N-[N'-[2-deuterio-2-(4-deuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 176523319
N-[N'-[2-deuterio-2-(2,5-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 176523377

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The IUPAC name of N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (CID 160766298) is N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.
What is the SMILES notation for N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The canonical SMILES for N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is [2H]c1ccc(C([2H])C/N=C(\N)N=C(C)N)c([2H])c1.
What is the InChIKey of N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The InChIKey is RHNOFMBNSFLJPW-GTXUTXTRSA-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)/i2D,5D,7D.
What are the key properties of N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide has a molecular weight of 207.30 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-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is sourced from PubChem (CID 160766298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).