(E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine

C19H27N3O — CID 173401771

IUPAC(E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine
SMILESCCCCON=C(/C=C(\C)CCC)n1c(C)nc2ccccc21
InChIInChI=1S/C19H27N3O/c1-5-7-13-23-21-19(14-15(3)10-6-2)22-16(4)20-17-11-8-9-12-18(17)22/h8-9,11-12,14H,5-7,10,13H2,1-4H3/b15-14+,21-19?
InChIKeyNVIMPBLKFDHUPY-NOECCRKOSA-N
MW313.44 g/mol
LogP5.07
Rot. Bonds7

About (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine

(E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine (PubChem CID 173401771) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine
PubChem CID173401771
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine
SMILESCCCCON=C(/C=C(\C)CCC)n1c(C)nc2ccccc21
InChIInChI=1S/C19H27N3O/c1-5-7-13-23-21-19(14-15(3)10-6-2)22-16(4)20-17-11-8-9-12-18(17)22/h8-9,11-12,14H,5-7,10,13H2,1-4H3/b15-14+,21-19?
InChIKeyNVIMPBLKFDHUPY-NOECCRKOSA-N
XLogP5.07
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine?
The IUPAC name of (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine (CID 173401771) is (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine.
What is the SMILES notation for (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine?
The canonical SMILES for (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine is CCCCON=C(/C=C(\C)CCC)n1c(C)nc2ccccc21.
What is the InChIKey of (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine?
The InChIKey is NVIMPBLKFDHUPY-NOECCRKOSA-N. The full InChI is InChI=1S/C19H27N3O/c1-5-7-13-23-21-19(14-15(3)10-6-2)22-16(4)20-17-11-8-9-12-18(17)22/h8-9,11-12,14H,5-7,10,13H2,1-4H3/b15-14+,21-19?.
What are the key properties of (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine?
(E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine has a molecular weight of 313.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butoxy-3-methyl-1-(2-methylbenzimidazol-1-yl)hex-2-en-1-imine is sourced from PubChem (CID 173401771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).