2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile

C18H22N4O2 — CID 129475626

IUPAC2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(CN[C@H]2CCO[C@H](c3cncn3C)C2)cc1C#N
InChIInChI=1S/C18H22N4O2/c1-22-12-20-11-16(22)18-8-15(5-6-24-18)21-10-13-3-4-17(23-2)14(7-13)9-19/h3-4,7,11-12,15,18,21H,5-6,8,10H2,1-2H3/t15-,18-/m0/s1
InChIKeyVCZMXUSLXVAMHR-YJBOKZPZSA-N
MW326.40 g/mol
LogP2.31
Rot. Bonds5

About 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile

2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile (PubChem CID 129475626) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile
PubChem CID129475626
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(CN[C@H]2CCO[C@H](c3cncn3C)C2)cc1C#N
InChIInChI=1S/C18H22N4O2/c1-22-12-20-11-16(22)18-8-15(5-6-24-18)21-10-13-3-4-17(23-2)14(7-13)9-19/h3-4,7,11-12,15,18,21H,5-6,8,10H2,1-2H3/t15-,18-/m0/s1
InChIKeyVCZMXUSLXVAMHR-YJBOKZPZSA-N
XLogP2.31
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 167753178
(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129340876
5-[[(2-cyclopropyloxolan-3-yl)amino]methyl]-2-methoxybenzonitrile
CID 103864579
5-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-2-methoxybenzonitrile
CID 65340659
N,N-dimethyl-3-[[[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]pyridin-4-amine
CID 129474127
(2R,4S)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129473318
2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
CID 128969205
(2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129475953
(2S,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129475955
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963
(2R)-2-methoxy-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]-2-phenylacetamide
CID 128994960
2-fluoro-4-methoxy-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]benzamide
CID 129492339

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile (CID 129475626) is 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile is COc1ccc(CN[C@H]2CCO[C@H](c3cncn3C)C2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile?
The InChIKey is VCZMXUSLXVAMHR-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22-12-20-11-16(22)18-8-15(5-6-24-18)21-10-13-3-4-17(23-2)14(7-13)9-19/h3-4,7,11-12,15,18,21H,5-6,8,10H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile?
2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 129475626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).