(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine

C15H25N5 — CID 20543690

IUPAC(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
SMILESCCCCC/N=C(N)/N=C(\N)Nc1c(C)cccc1C
InChIInChI=1S/C15H25N5/c1-4-5-6-10-18-14(16)20-15(17)19-13-11(2)8-7-9-12(13)3/h7-9H,4-6,10H2,1-3H3,(H5,16,17,18,19,20)
InChIKeyUPPMXPLDHRYCCG-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.53
Rot. Bonds5

About (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine

(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine (PubChem CID 20543690) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
PubChem CID20543690
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
SMILESCCCCC/N=C(N)/N=C(\N)Nc1c(C)cccc1C
InChIInChI=1S/C15H25N5/c1-4-5-6-10-18-14(16)20-15(17)19-13-11(2)8-7-9-12(13)3/h7-9H,4-6,10H2,1-3H3,(H5,16,17,18,19,20)
InChIKeyUPPMXPLDHRYCCG-UHFFFAOYSA-N
XLogP2.53
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.53
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

(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine
CID 87675525
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
1-[amino-(2,6-dimethylanilino)methylidene]-2-butan-2-ylguanidine
CID 54537324
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine
CID 58280741
methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
CID 134396237
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-cyclopentylguanidine
CID 88752390
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(octadecanoic acid)
CID 11983228
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
CID 24820965
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine
CID 90668718

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine?
The IUPAC name of (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine (CID 20543690) is (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine.
What is the SMILES notation for (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine?
The canonical SMILES for (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine is CCCCC/N=C(N)/N=C(\N)Nc1c(C)cccc1C.
What is the InChIKey of (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine?
The InChIKey is UPPMXPLDHRYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-4-5-6-10-18-14(16)20-15(17)19-13-11(2)8-7-9-12(13)3/h7-9H,4-6,10H2,1-3H3,(H5,16,17,18,19,20).
What are the key properties of (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine?
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine is sourced from PubChem (CID 20543690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).