1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile

C21H27N3O3 — CID 72845661

IUPAC1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCOCC(=O)N1CCCC(C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C21H27N3O3/c1-27-15-19(25)24-11-5-6-17(14-24)20(26)23-12-9-21(16-22,10-13-23)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-15H2,1H3
InChIKeySIJNGXBDFDOAEJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.96
Rot. Bonds4

About 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 72845661) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID72845661
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCOCC(=O)N1CCCC(C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C21H27N3O3/c1-27-15-19(25)24-11-5-6-17(14-24)20(26)23-12-9-21(16-22,10-13-23)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-15H2,1H3
InChIKeySIJNGXBDFDOAEJ-UHFFFAOYSA-N
XLogP1.96
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 72845661) is 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile is COCC(=O)N1CCCC(C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is SIJNGXBDFDOAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-15-19(25)24-11-5-6-17(14-24)20(26)23-12-9-21(16-22,10-13-23)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-15H2,1H3.
What are the key properties of 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 369.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 72845661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).