1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride

C11H17Cl2N5 — CID 57347456

IUPAC1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCl.[2H]c1c([2H])c(NC(N)=N/C(N)=N/C(C)C)c([2H])c([2H])c1Cl
InChIInChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H/i3D,4D,5D,6D;
InChIKeySARMGXPVOFNNNG-HGSONKNXSA-N
MW294.22 g/mol
LogP2.21
Rot. Bonds2

About 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride

1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride (PubChem CID 57347456) has the molecular formula C11H17Cl2N5 and a molecular weight of 294.22 g/mol. Its IUPAC name is 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
PubChem CID57347456
Molecular FormulaC11H17Cl2N5
Molecular Weight294.22 g/mol
Exact Mass293.11
IUPAC Name1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCl.[2H]c1c([2H])c(NC(N)=N/C(N)=N/C(C)C)c([2H])c([2H])c1Cl
InChIInChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H/i3D,4D,5D,6D;
InChIKeySARMGXPVOFNNNG-HGSONKNXSA-N
XLogP2.21
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.21
H-Bond Donors ≤ 53
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 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
The IUPAC name of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride (CID 57347456) is 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride is Cl.[2H]c1c([2H])c(NC(N)=N/C(N)=N/C(C)C)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
The InChIKey is SARMGXPVOFNNNG-HGSONKNXSA-N. The full InChI is InChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H/i3D,4D,5D,6D;.
What are the key properties of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride?
1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride has a molecular weight of 294.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride is sourced from PubChem (CID 57347456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).