N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide

C13H25N3 — CID 123391777

IUPACN'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide
SMILESCC=C(CC)C(=CC)/N=C(\N)CNC(C)C
InChIInChI=1S/C13H25N3/c1-6-11(7-2)12(8-3)16-13(14)9-15-10(4)5/h6,8,10,15H,7,9H2,1-5H3,(H2,14,16)
InChIKeyHKTSMXJCVRSMIJ-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.60
Rot. Bonds6

About N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide

N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide (PubChem CID 123391777) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide.

Molecular Properties

Compound NameN'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide
PubChem CID123391777
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC NameN'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide
SMILESCC=C(CC)C(=CC)/N=C(\N)CNC(C)C
InChIInChI=1S/C13H25N3/c1-6-11(7-2)12(8-3)16-13(14)9-15-10(4)5/h6,8,10,15H,7,9H2,1-5H3,(H2,14,16)
InChIKeyHKTSMXJCVRSMIJ-UHFFFAOYSA-N
XLogP2.60
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-7,7a-dihydro-3H-benzimidazol-5-yl)methanamine
CID 70224389
1-(4-Methyl-5,6-dimethylidene-2-pyridinyl)piperazine
CID 123234443
N'-[(3E)-2,3-dimethyl-4-(5-methyl-1,2,3,6-tetrahydropyridin-4-yl)buta-1,3-dienyl]ethanimidamide
CID 123457912
2,6-dimethyl-3a,4-dihydro-1H-benzimidazole
CID 137466750
N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide
CID 138461714
ethane;(1E,3Z)-N-methyl-2-(2-methyl-1,4-dihydropyrimidin-4-yl)penta-1,3-dien-1-amine
CID 144183959
ethane;(4E)-2-methyl-5-methylidene-4-(2-methylidenebutylidene)-1H-imidazole
CID 144461244
N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide
CID 146328986
ethane;[(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1H-imidazol-2-yl]methanamine
CID 153387794
N'-[(3E)-4-methyl-5-(methylamino)hexa-1,3-dien-2-yl]prop-2-enimidamide
CID 154930903
N-ethyl-2-[(Z)-1-(4-methyl-2-methylidene-1-pyridinyl)prop-1-enyl]-2,3-dihydro-1H-pyridin-6-imine
CID 155441895
(5E)-5-[(Z)-2,4-dimethylpent-2-enylidene]-2-methyl-1,4-dihydroimidazole
CID 163755521

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide?
The IUPAC name of N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide (CID 123391777) is N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide.
What is the SMILES notation for N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide?
The canonical SMILES for N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide is CC=C(CC)C(=CC)/N=C(\N)CNC(C)C.
What is the InChIKey of N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide?
The InChIKey is HKTSMXJCVRSMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-6-11(7-2)12(8-3)16-13(14)9-15-10(4)5/h6,8,10,15H,7,9H2,1-5H3,(H2,14,16).
What are the key properties of N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide?
N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide has a molecular weight of 223.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylhexa-2,4-dien-3-yl)-2-(propan-2-ylamino)ethanimidamide is sourced from PubChem (CID 123391777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).