3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile

C24H22N4O — CID 168894648

IUPAC3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile
SMILES[H]/N=C/C(=C(\N)c1cccc(OCc2cccc(C#N)c2)c1)c1cc(C)nc(C)c1
InChIInChI=1S/C24H22N4O/c1-16-9-21(10-17(2)28-16)23(14-26)24(27)20-7-4-8-22(12-20)29-15-19-6-3-5-18(11-19)13-25/h3-12,14,26H,15,27H2,1-2H3/b24-23+,26-14+
InChIKeyXHKNTUGYOIURJY-IYHIJSKHSA-N
MW382.47 g/mol
LogP4.63
Rot. Bonds6

About 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile

3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile (PubChem CID 168894648) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile
PubChem CID168894648
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile
SMILES[H]/N=C/C(=C(\N)c1cccc(OCc2cccc(C#N)c2)c1)c1cc(C)nc(C)c1
InChIInChI=1S/C24H22N4O/c1-16-9-21(10-17(2)28-16)23(14-26)24(27)20-7-4-8-22(12-20)29-15-19-6-3-5-18(11-19)13-25/h3-12,14,26H,15,27H2,1-2H3/b24-23+,26-14+
InChIKeyXHKNTUGYOIURJY-IYHIJSKHSA-N
XLogP4.63
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
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CID 28561914
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CID 126576453
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]benzonitrile
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3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
CID 63102352
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile (CID 168894648) is 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile is [H]/N=C/C(=C(\N)c1cccc(OCc2cccc(C#N)c2)c1)c1cc(C)nc(C)c1.
What is the InChIKey of 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile?
The InChIKey is XHKNTUGYOIURJY-IYHIJSKHSA-N. The full InChI is InChI=1S/C24H22N4O/c1-16-9-21(10-17(2)28-16)23(14-26)24(27)20-7-4-8-22(12-20)29-15-19-6-3-5-18(11-19)13-25/h3-12,14,26H,15,27H2,1-2H3/b24-23+,26-14+.
What are the key properties of 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile?
3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile has a molecular weight of 382.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(Z)-1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 168894648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).