2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile

C18H12N4O2 — CID 168544300

IUPAC2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
SMILESCOc1cccc(-c2nc3cc(NC=C(C#N)C#N)ccc3o2)c1
InChIInChI=1S/C18H12N4O2/c1-23-15-4-2-3-13(7-15)18-22-16-8-14(5-6-17(16)24-18)21-11-12(9-19)10-20/h2-8,11,21H,1H3
InChIKeyVLTJIBNEAILNIA-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.85
Rot. Bonds4

About 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile

2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile (PubChem CID 168544300) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
PubChem CID168544300
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
SMILESCOc1cccc(-c2nc3cc(NC=C(C#N)C#N)ccc3o2)c1
InChIInChI=1S/C18H12N4O2/c1-23-15-4-2-3-13(7-15)18-22-16-8-14(5-6-17(16)24-18)21-11-12(9-19)10-20/h2-8,11,21H,1H3
InChIKeyVLTJIBNEAILNIA-UHFFFAOYSA-N
XLogP3.85
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
CID 168542114
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
CID 56696672
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168652805
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169340301
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-phenylfuran-2-carboxamide
CID 17092650
N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 1344727
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 17092611
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]formamide
CID 168653056
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-methylbenzenesulfonamide
CID 17092623

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile (CID 168544300) is 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile is COc1cccc(-c2nc3cc(NC=C(C#N)C#N)ccc3o2)c1.
What is the InChIKey of 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
The InChIKey is VLTJIBNEAILNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2/c1-23-15-4-2-3-13(7-15)18-22-16-8-14(5-6-17(16)24-18)21-11-12(9-19)10-20/h2-8,11,21H,1H3.
What are the key properties of 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile has a molecular weight of 316.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).