4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile

C20H26N4O2 — CID 129483498

IUPAC4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile
SMILESCCn1ccnc1[C@H](NCc1ccc(C#N)c(OC)c1)C1CCOCC1
InChIInChI=1S/C20H26N4O2/c1-3-24-9-8-22-20(24)19(16-6-10-26-11-7-16)23-14-15-4-5-17(13-21)18(12-15)25-2/h4-5,8-9,12,16,19,23H,3,6-7,10-11,14H2,1-2H3/t19-/m1/s1
InChIKeyHKOLSLDKPVQUIW-LJQANCHMSA-N
MW354.45 g/mol
LogP3.04
Rot. Bonds7

About 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile

4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile (PubChem CID 129483498) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile
PubChem CID129483498
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile
SMILESCCn1ccnc1[C@H](NCc1ccc(C#N)c(OC)c1)C1CCOCC1
InChIInChI=1S/C20H26N4O2/c1-3-24-9-8-22-20(24)19(16-6-10-26-11-7-16)23-14-15-4-5-17(13-21)18(12-15)25-2/h4-5,8-9,12,16,19,23H,3,6-7,10-11,14H2,1-2H3/t19-/m1/s1
InChIKeyHKOLSLDKPVQUIW-LJQANCHMSA-N
XLogP3.04
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 128969600
1-(1-ethylimidazol-2-yl)-N-(1H-indazol-6-ylmethyl)-1-(oxan-4-yl)methanamine
CID 128976689
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483597
4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile
CID 128976489
6-[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]pyridine-2-carbonitrile
CID 154796340
1-(1-ethylimidazol-2-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-(oxan-4-yl)methanamine
CID 128976454
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 128976525
(1R)-N-[(1-methylbenzimidazol-5-yl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483407
2-methoxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 106787223
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433

Frequently Asked Questions

What is the IUPAC name of 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile (CID 129483498) is 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile is CCn1ccnc1[C@H](NCc1ccc(C#N)c(OC)c1)C1CCOCC1.
What is the InChIKey of 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile?
The InChIKey is HKOLSLDKPVQUIW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-24-9-8-22-20(24)19(16-6-10-26-11-7-16)23-14-15-4-5-17(13-21)18(12-15)25-2/h4-5,8-9,12,16,19,23H,3,6-7,10-11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile?
4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile has a molecular weight of 354.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 129483498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).