N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

C11H16N4 — CID 176523327

IUPACN-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
SMILES[H]/N=C(\C)N/C(N)=N/C([2H])C([2H])c1cc([2H])c([2H])cc1[2H]
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,3D,6D,7D,8D
InChIKeyRHNOFMBNSFLJPW-VBRZSSCYSA-N
MW209.31 g/mol
LogP1.13
Rot. Bonds3

About N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (PubChem CID 176523327) has the molecular formula C11H16N4 and a molecular weight of 209.31 g/mol. Its IUPAC name is N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
PubChem CID176523327
Molecular FormulaC11H16N4
Molecular Weight209.31 g/mol
Exact Mass209.17
IUPAC NameN-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
SMILES[H]/N=C(\C)N/C(N)=N/C([2H])C([2H])c1cc([2H])c([2H])cc1[2H]
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,3D,6D,7D,8D
InChIKeyRHNOFMBNSFLJPW-VBRZSSCYSA-N
XLogP1.13
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The IUPAC name of N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (CID 176523327) is N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.
What is the SMILES notation for N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The canonical SMILES for N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is [H]/N=C(\C)N/C(N)=N/C([2H])C([2H])c1cc([2H])c([2H])cc1[2H].
What is the InChIKey of N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
The InChIKey is RHNOFMBNSFLJPW-VBRZSSCYSA-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,3D,6D,7D,8D.
What are the key properties of N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?
N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide has a molecular weight of 209.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[1,2-dideuterio-2-(2,4,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is sourced from PubChem (CID 176523327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).