2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile

C17H25N3O — CID 84757286

IUPAC2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile
SMILESCCOc1cccc(C(C#N)N(C)C2CCN(C)CC2)c1
InChIInChI=1S/C17H25N3O/c1-4-21-16-7-5-6-14(12-16)17(13-18)20(3)15-8-10-19(2)11-9-15/h5-7,12,15,17H,4,8-11H2,1-3H3
InChIKeyRNLDNYUCLIUCCW-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.68
Rot. Bonds5

About 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile

2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile (PubChem CID 84757286) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile
PubChem CID84757286
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile
SMILESCCOc1cccc(C(C#N)N(C)C2CCN(C)CC2)c1
InChIInChI=1S/C17H25N3O/c1-4-21-16-7-5-6-14(12-16)17(13-18)20(3)15-8-10-19(2)11-9-15/h5-7,12,15,17H,4,8-11H2,1-3H3
InChIKeyRNLDNYUCLIUCCW-UHFFFAOYSA-N
XLogP2.68
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
CID 84757529
2-[cyclopropyl(methyl)amino]-2-(3-ethoxyphenyl)ethanol
CID 112514394
2-(3-ethoxyphenyl)propanenitrile
CID 130134984
2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile
CID 54894477
N-[(3-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 60873726
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
1-[2-amino-1-(3-ethoxyphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166417
1-(3-ethoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303043
2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid
CID 84757531
1-[2-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253
N-[(3-ethoxyphenyl)methyl]-1-methylazepan-4-amine
CID 65070534
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile?
The IUPAC name of 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile (CID 84757286) is 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile.
What is the SMILES notation for 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile?
The canonical SMILES for 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile is CCOc1cccc(C(C#N)N(C)C2CCN(C)CC2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile?
The InChIKey is RNLDNYUCLIUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-21-16-7-5-6-14(12-16)17(13-18)20(3)15-8-10-19(2)11-9-15/h5-7,12,15,17H,4,8-11H2,1-3H3.
What are the key properties of 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile?
2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile is sourced from PubChem (CID 84757286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).