N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide

C16H23N3O — CID 171094751

IUPACN'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide
SMILESCCCCCCOc1cccc(/N=C/N(C)C)c1C#N
InChIInChI=1S/C16H23N3O/c1-4-5-6-7-11-20-16-10-8-9-15(14(16)12-17)18-13-19(2)3/h8-10,13H,4-7,11H2,1-3H3/b18-13+
InChIKeyKUXBOXREYFDAHB-QGOAFFKASA-N
MW273.38 g/mol
LogP3.74
Rot. Bonds8

About N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide

N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide (PubChem CID 171094751) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide
PubChem CID171094751
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide
SMILESCCCCCCOc1cccc(/N=C/N(C)C)c1C#N
InChIInChI=1S/C16H23N3O/c1-4-5-6-7-11-20-16-10-8-9-15(14(16)12-17)18-13-19(2)3/h8-10,13H,4-7,11H2,1-3H3/b18-13+
InChIKeyKUXBOXREYFDAHB-QGOAFFKASA-N
XLogP3.74
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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CID 63513082
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CID 125468963
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3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
CID 18995394
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
2-(2-tetradecoxyphenyl)guanidine
CID 154378481
N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane
CID 162431799
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide (CID 171094751) is N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide is CCCCCCOc1cccc(/N=C/N(C)C)c1C#N.
What is the InChIKey of N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide?
The InChIKey is KUXBOXREYFDAHB-QGOAFFKASA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-5-6-7-11-20-16-10-8-9-15(14(16)12-17)18-13-19(2)3/h8-10,13H,4-7,11H2,1-3H3/b18-13+.
What are the key properties of N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide?
N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide has a molecular weight of 273.38 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-3-hexoxyphenyl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 171094751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).