N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane

C18H29FN4O — CID 162431799

IUPACN'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane
SMILESCC.Cc1c(OCCCN(C)C)cc(/N=C/N(C)C)c(C#N)c1F
InChIInChI=1S/C16H23FN4O.C2H6/c1-12-15(22-8-6-7-20(2)3)9-14(19-11-21(4)5)13(10-18)16(12)17;1-2/h9,11H,6-8H2,1-5H3;1-2H3/b19-11+;
InChIKeyXUVIMIBTOXUJCO-YLFUTEQJSA-N
MW336.46 g/mol
LogP3.58
Rot. Bonds7

About N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane

N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane (PubChem CID 162431799) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane.

Molecular Properties

Compound NameN'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane
PubChem CID162431799
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC NameN'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane
SMILESCC.Cc1c(OCCCN(C)C)cc(/N=C/N(C)C)c(C#N)c1F
InChIInChI=1S/C16H23FN4O.C2H6/c1-12-15(22-8-6-7-20(2)3)9-14(19-11-21(4)5)13(10-18)16(12)17;1-2/h9,11H,6-8H2,1-5H3;1-2H3/b19-11+;
InChIKeyXUVIMIBTOXUJCO-YLFUTEQJSA-N
XLogP3.58
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane?
The IUPAC name of N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane (CID 162431799) is N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane.
What is the SMILES notation for N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane?
The canonical SMILES for N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane is CC.Cc1c(OCCCN(C)C)cc(/N=C/N(C)C)c(C#N)c1F.
What is the InChIKey of N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane?
The InChIKey is XUVIMIBTOXUJCO-YLFUTEQJSA-N. The full InChI is InChI=1S/C16H23FN4O.C2H6/c1-12-15(22-8-6-7-20(2)3)9-14(19-11-21(4)5)13(10-18)16(12)17;1-2/h9,11H,6-8H2,1-5H3;1-2H3/b19-11+;.
What are the key properties of N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane?
N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane has a molecular weight of 336.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane is sourced from PubChem (CID 162431799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).