(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine

C15H16ClN5 — CID 24835744

IUPAC(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine
SMILESNC(=N\Cc1ccccc1)/N=C(\N)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5/c16-12-6-8-13(9-7-12)20-15(18)21-14(17)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H5,17,18,19,20,21)
InChIKeyZVIUIVGUUTWJEC-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.58
Rot. Bonds3

About (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine (PubChem CID 24835744) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine
PubChem CID24835744
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine
SMILESNC(=N\Cc1ccccc1)/N=C(\N)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5/c16-12-6-8-13(9-7-12)20-15(18)21-14(17)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H5,17,18,19,20,21)
InChIKeyZVIUIVGUUTWJEC-UHFFFAOYSA-N
XLogP2.58
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.58
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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Related Compounds

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
CID 134125827
(1E)-1-[amino-(4-methylanilino)methylidene]-2-benzylguanidine
CID 11971695
(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine
CID 21492920
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
1-[amino-(4-chloroanilino)methylidene]-2-[(2,4-dichlorophenyl)methyl]guanidine
CID 54323044
1-[amino-(4-chloroanilino)methylidene]-2-(furan-2-ylmethyl)guanidine;hydrochloride
CID 162321275
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
2-benzyl-1-phenylguanidine
CID 12910062
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
CID 70648810
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
CID 71487845
2-[6-[[amino-[[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 125287601
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-hydroxybenzoic acid
CID 69032346

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine?
The IUPAC name of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine (CID 24835744) is (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine.
What is the SMILES notation for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine?
The canonical SMILES for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine is NC(=N\Cc1ccccc1)/N=C(\N)Nc1ccc(Cl)cc1.
What is the InChIKey of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine?
The InChIKey is ZVIUIVGUUTWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c16-12-6-8-13(9-7-12)20-15(18)21-14(17)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H5,17,18,19,20,21).
What are the key properties of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine?
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine has a molecular weight of 301.78 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine is sourced from PubChem (CID 24835744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).