(1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine

C12H17Cl2N5O — CID 19019600

IUPAC(1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(N)/N=C(\N)NOCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2N5O/c1-7(2)17-11(15)18-12(16)19-20-6-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H5,15,16,17,18,19)
InChIKeyUKFXELFOOVFACC-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.05
Rot. Bonds4

About (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine

(1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 19019600) has the molecular formula C12H17Cl2N5O and a molecular weight of 318.21 g/mol. Its IUPAC name is (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID19019600
Molecular FormulaC12H17Cl2N5O
Molecular Weight318.21 g/mol
Exact Mass317.08
IUPAC Name(1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(N)/N=C(\N)NOCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2N5O/c1-7(2)17-11(15)18-12(16)19-20-6-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H5,15,16,17,18,19)
InChIKeyUKFXELFOOVFACC-UHFFFAOYSA-N
XLogP2.05
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.05
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine (CID 19019600) is (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(N)/N=C(\N)NOCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is UKFXELFOOVFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N5O/c1-7(2)17-11(15)18-12(16)19-20-6-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H5,15,16,17,18,19).
What are the key properties of (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine?
(1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 318.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[(3,4-dichlorophenyl)methoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 19019600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).