(2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide

C13H27N3O — CID 96553466

IUPAC(2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide
SMILESCC(C)[C@H](N)C(=O)N(C)C[C@H]1CCCCN1C
InChIInChI=1S/C13H27N3O/c1-10(2)12(14)13(17)16(4)9-11-7-5-6-8-15(11)3/h10-12H,5-9,14H2,1-4H3/t11-,12+/m1/s1
InChIKeyFWIHOBKERAVFDU-NEPJUHHUSA-N
MW241.38 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide

(2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide (PubChem CID 96553466) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide
PubChem CID96553466
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name(2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide
SMILESCC(C)[C@H](N)C(=O)N(C)C[C@H]1CCCCN1C
InChIInChI=1S/C13H27N3O/c1-10(2)12(14)13(17)16(4)9-11-7-5-6-8-15(11)3/h10-12H,5-9,14H2,1-4H3/t11-,12+/m1/s1
InChIKeyFWIHOBKERAVFDU-NEPJUHHUSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide (CID 96553466) is (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide is CC(C)[C@H](N)C(=O)N(C)C[C@H]1CCCCN1C.
What is the InChIKey of (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide?
The InChIKey is FWIHOBKERAVFDU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H27N3O/c1-10(2)12(14)13(17)16(4)9-11-7-5-6-8-15(11)3/h10-12H,5-9,14H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide?
(2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide has a molecular weight of 241.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]butanamide is sourced from PubChem (CID 96553466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).