(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride

C14H23Cl2N5 — CID 45260161

IUPAC(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
SMILESCCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1.Cl
InChIInChI=1S/C14H22ClN5.ClH/c1-2-3-4-5-10-18-13(16)20-14(17)19-12-8-6-11(15)7-9-12;/h6-9H,2-5,10H2,1H3,(H5,16,17,18,19,20);1H
InChIKeyPZPXLHAFVZZCSD-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.38
Rot. Bonds6

About (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride (PubChem CID 45260161) has the molecular formula C14H23Cl2N5 and a molecular weight of 332.28 g/mol. Its IUPAC name is (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride.

Molecular Properties

Compound Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
PubChem CID45260161
Molecular FormulaC14H23Cl2N5
Molecular Weight332.28 g/mol
Exact Mass331.13
IUPAC Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
SMILESCCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1.Cl
InChIInChI=1S/C14H22ClN5.ClH/c1-2-3-4-5-10-18-13(16)20-14(17)19-12-8-6-11(15)7-9-12;/h6-9H,2-5,10H2,1H3,(H5,16,17,18,19,20);1H
InChIKeyPZPXLHAFVZZCSD-UHFFFAOYSA-N
XLogP3.38
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
CID 24820965
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(octadecanoic acid)
CID 11983228
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-[[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;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
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;2-methylprop-2-enoic acid;dihydrochloride
CID 68712256
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
CID 70648810
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;fluorophosphonic acid
CID 173070773
(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine
CID 58280741

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride?
The IUPAC name of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride (CID 45260161) is (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride.
What is the SMILES notation for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride?
The canonical SMILES for (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride is CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1.Cl.
What is the InChIKey of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride?
The InChIKey is PZPXLHAFVZZCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5.ClH/c1-2-3-4-5-10-18-13(16)20-14(17)19-12-8-6-11(15)7-9-12;/h6-9H,2-5,10H2,1H3,(H5,16,17,18,19,20);1H.
What are the key properties of (1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride?
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride has a molecular weight of 332.28 g/mol, XLogP of 3.38, 6 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-hexylguanidine;hydrochloride is sourced from PubChem (CID 45260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).