3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile

C20H20FN5 — CID 153380020

IUPAC3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile
SMILESC=C(NCc1cccc(C#N)c1)c1ccc(F)c(CNC2=NCCN2)c1
InChIInChI=1S/C20H20FN5/c1-14(25-12-16-4-2-3-15(9-16)11-22)17-5-6-19(21)18(10-17)13-26-20-23-7-8-24-20/h2-6,9-10,25H,1,7-8,12-13H2,(H2,23,24,26)
InChIKeyXGBFFVCKADWZRW-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.51
Rot. Bonds6

About 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile

3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile (PubChem CID 153380020) has the molecular formula C20H20FN5 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile
PubChem CID153380020
Molecular FormulaC20H20FN5
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile
SMILESC=C(NCc1cccc(C#N)c1)c1ccc(F)c(CNC2=NCCN2)c1
InChIInChI=1S/C20H20FN5/c1-14(25-12-16-4-2-3-15(9-16)11-22)17-5-6-19(21)18(10-17)13-26-20-23-7-8-24-20/h2-6,9-10,25H,1,7-8,12-13H2,(H2,23,24,26)
InChIKeyXGBFFVCKADWZRW-UHFFFAOYSA-N
XLogP2.51
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115601420
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 146371004
3-[2-(4,5-dihydro-1H-imidazol-2-ylamino)-2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 25032493
N-benzyl-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 126766928
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111414845
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-[(3-cyanophenyl)methyl]-2,6-difluoro-3-methylbenzamide
CID 82797784
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile (CID 153380020) is 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile is C=C(NCc1cccc(C#N)c1)c1ccc(F)c(CNC2=NCCN2)c1.
What is the InChIKey of 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile?
The InChIKey is XGBFFVCKADWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5/c1-14(25-12-16-4-2-3-15(9-16)11-22)17-5-6-19(21)18(10-17)13-26-20-23-7-8-24-20/h2-6,9-10,25H,1,7-8,12-13H2,(H2,23,24,26).
What are the key properties of 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile?
3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile has a molecular weight of 349.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluorophenyl]ethenylamino]methyl]benzonitrile is sourced from PubChem (CID 153380020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).