2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile

C18H25N3O2 — CID 90038922

IUPAC2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
SMILESCC(C)CC(=O)N1CCCC(COc2cccc(N)c2C#N)C1
InChIInChI=1S/C18H25N3O2/c1-13(2)9-18(22)21-8-4-5-14(11-21)12-23-17-7-3-6-16(20)15(17)10-19/h3,6-7,13-14H,4-5,8-9,11-12,20H2,1-2H3
InChIKeyJVZOLSUGEDPVRW-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.80
Rot. Bonds5

About 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile

2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile (PubChem CID 90038922) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
PubChem CID90038922
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
SMILESCC(C)CC(=O)N1CCCC(COc2cccc(N)c2C#N)C1
InChIInChI=1S/C18H25N3O2/c1-13(2)9-18(22)21-8-4-5-14(11-21)12-23-17-7-3-6-16(20)15(17)10-19/h3,6-7,13-14H,4-5,8-9,11-12,20H2,1-2H3
InChIKeyJVZOLSUGEDPVRW-UHFFFAOYSA-N
XLogP2.80
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90038917
(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90071394
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
CID 66747524
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
CID 66746354
2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
CID 175630709
(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 123241024
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 123907463
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile (CID 90038922) is 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile is CC(C)CC(=O)N1CCCC(COc2cccc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is JVZOLSUGEDPVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(2)9-18(22)21-8-4-5-14(11-21)12-23-17-7-3-6-16(20)15(17)10-19/h3,6-7,13-14H,4-5,8-9,11-12,20H2,1-2H3.
What are the key properties of 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 90038922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).