(2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one

C16H31N3O — CID 11266019

IUPAC(2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one
SMILESN[C@@H](CCNCC1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C16H31N3O/c17-15(16(20)19-11-5-2-6-12-19)9-10-18-13-14-7-3-1-4-8-14/h14-15,18H,1-13,17H2/t15-/m0/s1
InChIKeyYGLZXZBTFHLHEI-HNNXBMFYSA-N
MW281.44 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one

(2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one (PubChem CID 11266019) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one
PubChem CID11266019
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name(2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one
SMILESN[C@@H](CCNCC1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C16H31N3O/c17-15(16(20)19-11-5-2-6-12-19)9-10-18-13-14-7-3-1-4-8-14/h14-15,18H,1-13,17H2/t15-/m0/s1
InChIKeyYGLZXZBTFHLHEI-HNNXBMFYSA-N
XLogP1.89
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one (CID 11266019) is (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one is N[C@@H](CCNCC1CCCCC1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one?
The InChIKey is YGLZXZBTFHLHEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H31N3O/c17-15(16(20)19-11-5-2-6-12-19)9-10-18-13-14-7-3-1-4-8-14/h14-15,18H,1-13,17H2/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one?
(2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 11266019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).