4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile

C21H22N4O — CID 167429610

IUPAC4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile
SMILESCOCc1cn(Cc2cc(C#N)ccc2-c2ccc(CCN)cc2)cn1
InChIInChI=1S/C21H22N4O/c1-26-14-20-13-25(15-24-20)12-19-10-17(11-23)4-7-21(19)18-5-2-16(3-6-18)8-9-22/h2-7,10,13,15H,8-9,12,14,22H2,1H3
InChIKeyCKWHLAFJYRTESC-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.12
Rot. Bonds7

About 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile

4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 167429610) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID167429610
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile
SMILESCOCc1cn(Cc2cc(C#N)ccc2-c2ccc(CCN)cc2)cn1
InChIInChI=1S/C21H22N4O/c1-26-14-20-13-25(15-24-20)12-19-10-17(11-23)4-7-21(19)18-5-2-16(3-6-18)8-9-22/h2-7,10,13,15H,8-9,12,14,22H2,1H3
InChIKeyCKWHLAFJYRTESC-UHFFFAOYSA-N
XLogP3.12
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(2-aminoethyl)-3-pyridinyl]-3-[(4-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429145
4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile
CID 167429716
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 106721249
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
CID 167429738

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile (CID 167429610) is 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile is COCc1cn(Cc2cc(C#N)ccc2-c2ccc(CCN)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is CKWHLAFJYRTESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-26-14-20-13-25(15-24-20)12-19-10-17(11-23)4-7-21(19)18-5-2-16(3-6-18)8-9-22/h2-7,10,13,15H,8-9,12,14,22H2,1H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).