2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline

C20H23ClN4 — CID 171803484

IUPAC2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline
SMILESC=Nc1nc(-c2ccccc2N)[nH]c1C(=C)/C(C)=C/C(Cl)=C(\C)CC
InChIInChI=1S/C20H23ClN4/c1-6-12(2)16(21)11-13(3)14(4)18-20(23-5)25-19(24-18)15-9-7-8-10-17(15)22/h7-11H,4-6,22H2,1-3H3,(H,24,25)/b13-11+,16-12-
InChIKeyDBYKIUWGBKLNDJ-DXHZZVMKSA-N
MW354.89 g/mol
LogP5.87
Rot. Bonds6

About 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline

2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline (PubChem CID 171803484) has the molecular formula C20H23ClN4 and a molecular weight of 354.89 g/mol. Its IUPAC name is 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline.

Molecular Properties

Compound Name2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline
PubChem CID171803484
Molecular FormulaC20H23ClN4
Molecular Weight354.89 g/mol
Exact Mass354.16
IUPAC Name2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline
SMILESC=Nc1nc(-c2ccccc2N)[nH]c1C(=C)/C(C)=C/C(Cl)=C(\C)CC
InChIInChI=1S/C20H23ClN4/c1-6-12(2)16(21)11-13(3)14(4)18-20(23-5)25-19(24-18)15-9-7-8-10-17(15)22/h7-11H,4-6,22H2,1-3H3,(H,24,25)/b13-11+,16-12-
InChIKeyDBYKIUWGBKLNDJ-DXHZZVMKSA-N
XLogP5.87
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.89
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline?
The IUPAC name of 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline (CID 171803484) is 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline.
What is the SMILES notation for 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline?
The canonical SMILES for 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline is C=Nc1nc(-c2ccccc2N)[nH]c1C(=C)/C(C)=C/C(Cl)=C(\C)CC.
What is the InChIKey of 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline?
The InChIKey is DBYKIUWGBKLNDJ-DXHZZVMKSA-N. The full InChI is InChI=1S/C20H23ClN4/c1-6-12(2)16(21)11-13(3)14(4)18-20(23-5)25-19(24-18)15-9-7-8-10-17(15)22/h7-11H,4-6,22H2,1-3H3,(H,24,25)/b13-11+,16-12-.
What are the key properties of 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline?
2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline has a molecular weight of 354.89 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3E,5Z)-5-chloro-3,6-dimethylocta-1,3,5-trien-2-yl]-4-(methylideneamino)-1H-imidazol-2-yl]aniline is sourced from PubChem (CID 171803484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).