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

C16H18ClN5 — CID 134125827

IUPAC(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
SMILESNC(=N\CCc1ccccc1)/N=C(\N)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN5/c17-13-6-8-14(9-7-13)21-16(19)22-15(18)20-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H5,18,19,20,21,22)
InChIKeyWERQRMXQAALSMV-UHFFFAOYSA-N
MW315.81 g/mol
LogP2.62
Rot. Bonds4

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

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine (PubChem CID 134125827) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
PubChem CID134125827
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
SMILESNC(=N\CCc1ccccc1)/N=C(\N)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN5/c17-13-6-8-14(9-7-13)21-16(19)22-15(18)20-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H5,18,19,20,21,22)
InChIKeyWERQRMXQAALSMV-UHFFFAOYSA-N
XLogP2.62
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 52.62
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'}

Analyze (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine
CID 24835744
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
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
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
CID 70657598
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;prop-1-ene
CID 70280608
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;fluorophosphonic acid
CID 173070773

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine?
The IUPAC name of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine (CID 134125827) is (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine.
What is the SMILES notation for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine?
The canonical SMILES for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine is NC(=N\CCc1ccccc1)/N=C(\N)Nc1ccc(Cl)cc1.
What is the InChIKey of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine?
The InChIKey is WERQRMXQAALSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c17-13-6-8-14(9-7-13)21-16(19)22-15(18)20-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H5,18,19,20,21,22).
What are the key properties of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine?
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine has a molecular weight of 315.81 g/mol, XLogP of 2.62, 4 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-(2-phenylethyl)guanidine is sourced from PubChem (CID 134125827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).