N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide

C14H22N4 — CID 142393970

IUPACN-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(C=C)/N=C(C)/N=C(\N)NC(=C)C(C)C
InChIInChI=1S/C14H22N4/c1-7-9-13(8-2)17-12(6)18-14(15)16-11(5)10(3)4/h7-10H,1-2,5H2,3-4,6H3,(H3,15,16,17,18)/b13-9+
InChIKeyBBYSSXVGRJSRHN-UKTHLTGXSA-N
MW246.36 g/mol
LogP2.73
Rot. Bonds5

About N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide

N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide (PubChem CID 142393970) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
PubChem CID142393970
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(C=C)/N=C(C)/N=C(\N)NC(=C)C(C)C
InChIInChI=1S/C14H22N4/c1-7-9-13(8-2)17-12(6)18-14(15)16-11(5)10(3)4/h7-10H,1-2,5H2,3-4,6H3,(H3,15,16,17,18)/b13-9+
InChIKeyBBYSSXVGRJSRHN-UKTHLTGXSA-N
XLogP2.73
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,6,8,10,16-Hexamethyl-12,14-dimethylidene-1,3,5,7,9,11,13-heptazacyclohexadeca-2,4,6,8,10,15-hexaene
CID 22086201
4,9-dimethylidene-2-propan-2-yl-1H-1,3-diazonine
CID 135243264
N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide;butane;ethane
CID 142393969
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine
CID 145203945
2,5-dimethyl-6-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrimidine
CID 145287245

Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
The IUPAC name of N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide (CID 142393970) is N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide.
What is the SMILES notation for N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
The canonical SMILES for N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide is C=C/C=C(C=C)/N=C(C)/N=C(\N)NC(=C)C(C)C.
What is the InChIKey of N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
The InChIKey is BBYSSXVGRJSRHN-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H22N4/c1-7-9-13(8-2)17-12(6)18-14(15)16-11(5)10(3)4/h7-10H,1-2,5H2,3-4,6H3,(H3,15,16,17,18)/b13-9+.
What are the key properties of N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide has a molecular weight of 246.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide is sourced from PubChem (CID 142393970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).