(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine

C14H14N2O — CID 145026026

IUPAC(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C)c1nc2cc(C)ccc2o1
InChIInChI=1S/C14H14N2O/c1-4-5-11(9-15-3)14-16-12-8-10(2)6-7-13(12)17-14/h4-9H,1H2,2-3H3/b11-5+,15-9+
InChIKeyDHLLGPQAMAYFFK-UHHZJSQJSA-N
MW226.28 g/mol
LogP3.41
Rot. Bonds3

About (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine

(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine (PubChem CID 145026026) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine
PubChem CID145026026
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C)c1nc2cc(C)ccc2o1
InChIInChI=1S/C14H14N2O/c1-4-5-11(9-15-3)14-16-12-8-10(2)6-7-13(12)17-14/h4-9H,1H2,2-3H3/b11-5+,15-9+
InChIKeyDHLLGPQAMAYFFK-UHHZJSQJSA-N
XLogP3.41
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 160841704
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
CID 13447629
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate
CID 162183308
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole
CID 143438249
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
CID 143414521
2-(2,2-diphenylethenyl)-5-methyl-1,3-benzoxazole
CID 122223407
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702

Frequently Asked Questions

What is the IUPAC name of (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine?
The IUPAC name of (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine (CID 145026026) is (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine?
The canonical SMILES for (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine is C=C/C=C(\C=N\C)c1nc2cc(C)ccc2o1.
What is the InChIKey of (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine?
The InChIKey is DHLLGPQAMAYFFK-UHHZJSQJSA-N. The full InChI is InChI=1S/C14H14N2O/c1-4-5-11(9-15-3)14-16-12-8-10(2)6-7-13(12)17-14/h4-9H,1H2,2-3H3/b11-5+,15-9+.
What are the key properties of (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine?
(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine has a molecular weight of 226.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 145026026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).