2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile

C14H17N3O2 — CID 106257106

IUPAC2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESCOc1cc(CNC2CCN(C)C2=O)ccc1C#N
InChIInChI=1S/C14H17N3O2/c1-17-6-5-12(14(17)18)16-9-10-3-4-11(8-15)13(7-10)19-2/h3-4,7,12,16H,5-6,9H2,1-2H3
InChIKeySFSMXLAHEVZWBC-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.89
Rot. Bonds4

About 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile

2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile (PubChem CID 106257106) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
PubChem CID106257106
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESCOc1cc(CNC2CCN(C)C2=O)ccc1C#N
InChIInChI=1S/C14H17N3O2/c1-17-6-5-12(14(17)18)16-9-10-3-4-11(8-15)13(7-10)19-2/h3-4,7,12,16H,5-6,9H2,1-2H3
InChIKeySFSMXLAHEVZWBC-UHFFFAOYSA-N
XLogP0.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
CID 106787523
3-(1H-indol-6-ylmethylamino)-1-methylpyrrolidin-2-one
CID 106252596
2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
CID 128976911
4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
CID 106787693
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963
5-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-2-methoxybenzonitrile
CID 65340659
2-methoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 106787213
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile (CID 106257106) is 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile is COc1cc(CNC2CCN(C)C2=O)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is SFSMXLAHEVZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-6-5-12(14(17)18)16-9-10-3-4-11(8-15)13(7-10)19-2/h3-4,7,12,16H,5-6,9H2,1-2H3.
What are the key properties of 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile?
2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 106257106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).