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

C18H25N3O2 — CID 86714278

IUPAC2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
SMILESCC(C)CC(=O)N1CCC[C@H](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/t14-/m0/s1
InChIKeyJVZOLSUGEDPVRW-AWEZNQCLSA-N
MW315.42 g/mol
LogP2.80
Rot. Bonds5

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

2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile (PubChem CID 86714278) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
PubChem CID86714278
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
SMILESCC(C)CC(=O)N1CCC[C@H](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/t14-/m0/s1
InChIKeyJVZOLSUGEDPVRW-AWEZNQCLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile (CID 86714278) is 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile is CC(C)CC(=O)N1CCC[C@H](COc2cccc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is JVZOLSUGEDPVRW-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of 2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile?
2-amino-6-[[(3S)-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-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 86714278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).