N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide

C11H16N2 — CID 138567465

IUPACN'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide
SMILESC=C/C=C\C(=C/C)C(=C)/N=C(\C)N
InChIInChI=1S/C11H16N2/c1-5-7-8-11(6-2)9(3)13-10(4)12/h5-8H,1,3H2,2,4H3,(H2,12,13)/b8-7-,11-6+
InChIKeyHZUYYRZNAMLKMI-YKFSIMETSA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds4

About N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide

N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide (PubChem CID 138567465) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide
PubChem CID138567465
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide
SMILESC=C/C=C\C(=C/C)C(=C)/N=C(\C)N
InChIInChI=1S/C11H16N2/c1-5-7-8-11(6-2)9(3)13-10(4)12/h5-8H,1,3H2,2,4H3,(H2,12,13)/b8-7-,11-6+
InChIKeyHZUYYRZNAMLKMI-YKFSIMETSA-N
XLogP2.57
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

N'-[(2E,4E)-3-fluoro-4-methylhepta-2,4-dien-2-yl]ethanimidamide
CID 90464549
N'-[(2E,4E)-4-fluoro-3-[(E)-pent-2-en-2-yl]octa-2,4-dien-2-yl]ethanimidamide
CID 145143723
N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide
CID 164867167
N'-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
CID 164867572
(2E,3Z,5Z)-2-(1-aminoethylidene)-N'-ethenyl-3-fluoro-5-methylhepta-3,5-dienimidamide
CID 173671358
N'-[(3Z)-2,4-difluorohexa-1,3,5-trien-3-yl]-N-[(3E)-2-methylpenta-1,3-dien-3-yl]ethanimidamide
CID 144199924
N'-cyclohexa-1,3-dien-1-ylethanimidamide
CID 68215787
N'-(1-cyclohepta-1,3,6-trien-1-ylprop-1-enyl)pentanimidamide
CID 91142648
N'-(2-ethylidenehex-3-enyl)propanimidamide
CID 91395600
2,4-dimethyl-4H-azepin-7-amine
CID 91441162
N'-[(E)-hex-2-en-2-yl]ethanimidamide
CID 117998023
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
CID 118926536

Frequently Asked Questions

What is the IUPAC name of N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide?
The IUPAC name of N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide (CID 138567465) is N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide?
The canonical SMILES for N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide is C=C/C=C\C(=C/C)C(=C)/N=C(\C)N.
What is the InChIKey of N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide?
The InChIKey is HZUYYRZNAMLKMI-YKFSIMETSA-N. The full InChI is InChI=1S/C11H16N2/c1-5-7-8-11(6-2)9(3)13-10(4)12/h5-8H,1,3H2,2,4H3,(H2,12,13)/b8-7-,11-6+.
What are the key properties of N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide?
N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide has a molecular weight of 176.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide is sourced from PubChem (CID 138567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).