(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine

C28H51N5O — CID 58280741

IUPAC(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine
SMILESCCCCCCCCCCCCCCCCCC/N=C(N)/N=C(\N)Nc1ccc(CCO)cc1
InChIInChI=1S/C28H51N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-31-27(29)33-28(30)32-26-20-18-25(19-21-26)22-24-34/h18-21,34H,2-17,22-24H2,1H3,(H5,29,30,31,32,33)
InChIKeyUZXUVQJZRZXPBU-UHFFFAOYSA-N
MW473.75 g/mol
LogP6.52
Rot. Bonds20

About (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine

(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine (PubChem CID 58280741) has the molecular formula C28H51N5O and a molecular weight of 473.75 g/mol. Its IUPAC name is (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine
PubChem CID58280741
Molecular FormulaC28H51N5O
Molecular Weight473.75 g/mol
Exact Mass473.41
IUPAC Name(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine
SMILESCCCCCCCCCCCCCCCCCC/N=C(N)/N=C(\N)Nc1ccc(CCO)cc1
InChIInChI=1S/C28H51N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-31-27(29)33-28(30)32-26-20-18-25(19-21-26)22-24-34/h18-21,34H,2-17,22-24H2,1H3,(H5,29,30,31,32,33)
InChIKeyUZXUVQJZRZXPBU-UHFFFAOYSA-N
XLogP6.52
TPSA109.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine
CID 90668718
(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 dichloride
CID 85066607
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;prop-1-ene
CID 70280608
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
CID 20543690
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-dodecyl-1-phenylguanidine
CID 101076594
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

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine?
The IUPAC name of (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine (CID 58280741) is (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine.
What is the SMILES notation for (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine?
The canonical SMILES for (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine is CCCCCCCCCCCCCCCCCC/N=C(N)/N=C(\N)Nc1ccc(CCO)cc1.
What is the InChIKey of (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine?
The InChIKey is UZXUVQJZRZXPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-31-27(29)33-28(30)32-26-20-18-25(19-21-26)22-24-34/h18-21,34H,2-17,22-24H2,1H3,(H5,29,30,31,32,33).
What are the key properties of (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine?
(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine has a molecular weight of 473.75 g/mol, XLogP of 6.52, 20 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine is sourced from PubChem (CID 58280741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).