1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile

C13H23N3O — CID 164629334

IUPAC1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile
SMILESCC[C@@H](C(=O)N1CCC(C#N)CC1)N(C)CC
InChIInChI=1S/C13H23N3O/c1-4-12(15(3)5-2)13(17)16-8-6-11(10-14)7-9-16/h11-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyUIQJNHQGFHUNQW-LBPRGKRZSA-N
MW237.35 g/mol
LogP1.48
Rot. Bonds4

About 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile

1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile (PubChem CID 164629334) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile
PubChem CID164629334
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile
SMILESCC[C@@H](C(=O)N1CCC(C#N)CC1)N(C)CC
InChIInChI=1S/C13H23N3O/c1-4-12(15(3)5-2)13(17)16-8-6-11(10-14)7-9-16/h11-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyUIQJNHQGFHUNQW-LBPRGKRZSA-N
XLogP1.48
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile (CID 164629334) is 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile is CC[C@@H](C(=O)N1CCC(C#N)CC1)N(C)CC.
What is the InChIKey of 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile?
The InChIKey is UIQJNHQGFHUNQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-12(15(3)5-2)13(17)16-8-6-11(10-14)7-9-16/h11-12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile?
1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile has a molecular weight of 237.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 164629334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).