4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile

C18H22N4O — CID 128976489

IUPAC4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile
SMILESCn1ccnc1C(NCc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C18H22N4O/c1-22-9-8-20-18(22)17(16-6-10-23-11-7-16)21-13-15-4-2-14(12-19)3-5-15/h2-5,8-9,16-17,21H,6-7,10-11,13H2,1H3
InChIKeyQAUNMPJDLZMHSU-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.55
Rot. Bonds5

About 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile

4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile (PubChem CID 128976489) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile
PubChem CID128976489
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile
SMILESCn1ccnc1C(NCc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C18H22N4O/c1-22-9-8-20-18(22)17(16-6-10-23-11-7-16)21-13-15-4-2-14(12-19)3-5-15/h2-5,8-9,16-17,21H,6-7,10-11,13H2,1H3
InChIKeyQAUNMPJDLZMHSU-UHFFFAOYSA-N
XLogP2.55
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenyl)-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]acetamide
CID 128988102
(1R)-N-[(1-methylbenzimidazol-5-yl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483407
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483597
4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 128969600
(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 100706227
(1S)-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]methanamine
CID 129483872
(1S)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483478
4-[[[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-2-methoxybenzonitrile
CID 129483498
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 128976525
2-methyl-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]propanamide
CID 129487092
N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-4-carboxamide
CID 129487211
1-(1-ethylimidazol-2-yl)-N-(1H-indazol-6-ylmethyl)-1-(oxan-4-yl)methanamine
CID 128976689

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile (CID 128976489) is 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile is Cn1ccnc1C(NCc1ccc(C#N)cc1)C1CCOCC1.
What is the InChIKey of 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is QAUNMPJDLZMHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-22-9-8-20-18(22)17(16-6-10-23-11-7-16)21-13-15-4-2-14(12-19)3-5-15/h2-5,8-9,16-17,21H,6-7,10-11,13H2,1H3.
What are the key properties of 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile?
4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 310.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 128976489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).