4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile

C24H21FN4O — CID 174078454

IUPAC4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile
SMILES[H]/N=C/C(=C(N)c1ccc(C#N)c(OCc2ccc(F)cc2)c1)c1cc(C)nc(C)c1
InChIInChI=1S/C24H21FN4O/c1-15-9-20(10-16(2)29-15)22(13-27)24(28)18-5-6-19(12-26)23(11-18)30-14-17-3-7-21(25)8-4-17/h3-11,13,27H,14,28H2,1-2H3/b24-22?,27-13+
InChIKeyGBHKCIXGWVTRGZ-AZZKLCQWSA-N
MW400.46 g/mol
LogP4.76
Rot. Bonds6

About 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile

4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile (PubChem CID 174078454) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile
PubChem CID174078454
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile
SMILES[H]/N=C/C(=C(N)c1ccc(C#N)c(OCc2ccc(F)cc2)c1)c1cc(C)nc(C)c1
InChIInChI=1S/C24H21FN4O/c1-15-9-20(10-16(2)29-15)22(13-27)24(28)18-5-6-19(12-26)23(11-18)30-14-17-3-7-21(25)8-4-17/h3-11,13,27H,14,28H2,1-2H3/b24-22?,27-13+
InChIKeyGBHKCIXGWVTRGZ-AZZKLCQWSA-N
XLogP4.76
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile with MolForge

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Related Compounds

3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 168894648
4-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-2-methoxybenzonitrile
CID 106785823
4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250609
4-[(4-bromophenyl)methoxy]-3-cyanobenzenecarboximidamide;hydrochloride
CID 155776597
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
3-[(4-chloro-3-fluorophenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107881722
2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile?
The IUPAC name of 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile (CID 174078454) is 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile is [H]/N=C/C(=C(N)c1ccc(C#N)c(OCc2ccc(F)cc2)c1)c1cc(C)nc(C)c1.
What is the InChIKey of 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile?
The InChIKey is GBHKCIXGWVTRGZ-AZZKLCQWSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-15-9-20(10-16(2)29-15)22(13-27)24(28)18-5-6-19(12-26)23(11-18)30-14-17-3-7-21(25)8-4-17/h3-11,13,27H,14,28H2,1-2H3/b24-22?,27-13+.
What are the key properties of 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile?
4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile has a molecular weight of 400.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 174078454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).