2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile

C16H20N4O — CID 63015364

IUPAC2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile
SMILESCN(CCOc1ccc(CC#N)cc1)Cc1nccn1C
InChIInChI=1S/C16H20N4O/c1-19(13-16-18-9-10-20(16)2)11-12-21-15-5-3-14(4-6-15)7-8-17/h3-6,9-10H,7,11-13H2,1-2H3
InChIKeyZCZNXEDKZHFSQH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.00
Rot. Bonds7

About 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile

2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile (PubChem CID 63015364) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile
PubChem CID63015364
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile
SMILESCN(CCOc1ccc(CC#N)cc1)Cc1nccn1C
InChIInChI=1S/C16H20N4O/c1-19(13-16-18-9-10-20(16)2)11-12-21-15-5-3-14(4-6-15)7-8-17/h3-6,9-10H,7,11-13H2,1-2H3
InChIKeyZCZNXEDKZHFSQH-UHFFFAOYSA-N
XLogP2.00
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile
CID 43144039
2-[4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 61427477
4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide
CID 63013963
3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
CID 63015009
2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
CID 61438180
2-[2-[4-(cyanomethyl)phenoxy]ethyl-methylamino]-N-methylacetamide
CID 43374872
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
2-methoxy-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 65344219
2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
CID 84774362
2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567
N,N'-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]butane-1,4-diamine
CID 63024435
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile (CID 63015364) is 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile is CN(CCOc1ccc(CC#N)cc1)Cc1nccn1C.
What is the InChIKey of 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile?
The InChIKey is ZCZNXEDKZHFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19(13-16-18-9-10-20(16)2)11-12-21-15-5-3-14(4-6-15)7-8-17/h3-6,9-10H,7,11-13H2,1-2H3.
What are the key properties of 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile?
2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 63015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).