N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide

C23H30FN5O — CID 67174860

IUPACN'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(-c2ccc(OCCN(C)CCN(C)C)c(F)c2)cc1C#N
InChIInChI=1S/C23H30FN5O/c1-27(2)10-11-29(5)12-13-30-23-9-7-19(15-21(23)24)18-6-8-22(20(14-18)16-25)26-17-28(3)4/h6-9,14-15,17H,10-13H2,1-5H3/b26-17+
InChIKeyGFAHQJSVAGIJAP-YZSQISJMSA-N
MW411.53 g/mol
LogP3.46
Rot. Bonds10

About N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide

N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide (PubChem CID 67174860) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide
PubChem CID67174860
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC NameN'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(-c2ccc(OCCN(C)CCN(C)C)c(F)c2)cc1C#N
InChIInChI=1S/C23H30FN5O/c1-27(2)10-11-29(5)12-13-30-23-9-7-19(15-21(23)24)18-6-8-22(20(14-18)16-25)26-17-28(3)4/h6-9,14-15,17H,10-13H2,1-5H3/b26-17+
InChIKeyGFAHQJSVAGIJAP-YZSQISJMSA-N
XLogP3.46
TPSA55.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-cyano-4-methylphenyl)-N,N-dimethylmethanimidamide
CID 11446788
N'-[2-cyano-5-[3-(dimethylamino)propoxy]-3-fluoro-4-methylphenyl]-N,N-dimethylmethanimidamide;ethane
CID 162431799
N'-(2-cyano-4-propan-2-ylphenyl)-N,N-dimethylmethanimidamide
CID 171803846
4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile
CID 131868826
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
N'-(2-cyano-5-fluoro-4-nitrophenyl)-N,N-dimethylmethanimidamide
CID 118900243
[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]methanol
CID 107690943
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylethanamine
CID 61101901
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
5-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethoxy]benzaldehyde
CID 87737104
5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide (CID 67174860) is N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccc(-c2ccc(OCCN(C)CCN(C)C)c(F)c2)cc1C#N.
What is the InChIKey of N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is GFAHQJSVAGIJAP-YZSQISJMSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-27(2)10-11-29(5)12-13-30-23-9-7-19(15-21(23)24)18-6-8-22(20(14-18)16-25)26-17-28(3)4/h6-9,14-15,17H,10-13H2,1-5H3/b26-17+.
What are the key properties of N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide?
N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 411.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 67174860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).