2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile

C19H14N4O3 — CID 168543199

IUPAC2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
SMILESCOc1ccc(-c2nc3cc(NC=C(C#N)C#N)ccc3o2)cc1OC
InChIInChI=1S/C19H14N4O3/c1-24-17-5-3-13(7-18(17)25-2)19-23-15-8-14(4-6-16(15)26-19)22-11-12(9-20)10-21/h3-8,11,22H,1-2H3
InChIKeyFIMGUGPHYYMKQB-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.85
Rot. Bonds5

About 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile

2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile (PubChem CID 168543199) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
PubChem CID168543199
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
SMILESCOc1ccc(-c2nc3cc(NC=C(C#N)C#N)ccc3o2)cc1OC
InChIInChI=1S/C19H14N4O3/c1-24-17-5-3-13(7-18(17)25-2)19-23-15-8-14(4-6-16(15)26-19)22-11-12(9-20)10-21/h3-8,11,22H,1-2H3
InChIKeyFIMGUGPHYYMKQB-UHFFFAOYSA-N
XLogP3.85
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168544300
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609432
(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978990
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
CID 56696672
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17128518
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 15994049
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17128537

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile (CID 168543199) is 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile is COc1ccc(-c2nc3cc(NC=C(C#N)C#N)ccc3o2)cc1OC.
What is the InChIKey of 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
The InChIKey is FIMGUGPHYYMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-24-17-5-3-13(7-18(17)25-2)19-23-15-8-14(4-6-16(15)26-19)22-11-12(9-20)10-21/h3-8,11,22H,1-2H3.
What are the key properties of 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile?
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile has a molecular weight of 346.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 168543199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).