(3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide

C13H26N2O3 — CID 118882677

IUPAC(3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide
SMILESCCN(CC)C(=O)CCC[C@@H](C)[C@@H](O)CC(N)=O
InChIInChI=1S/C13H26N2O3/c1-4-15(5-2)13(18)8-6-7-10(3)11(16)9-12(14)17/h10-11,16H,4-9H2,1-3H3,(H2,14,17)/t10-,11+/m1/s1
InChIKeyQCKVNKMZALYFNM-MNOVXSKESA-N
MW258.36 g/mol
LogP0.90
Rot. Bonds9

About (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide

(3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide (PubChem CID 118882677) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide.

Molecular Properties

Compound Name(3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide
PubChem CID118882677
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide
SMILESCCN(CC)C(=O)CCC[C@@H](C)[C@@H](O)CC(N)=O
InChIInChI=1S/C13H26N2O3/c1-4-15(5-2)13(18)8-6-7-10(3)11(16)9-12(14)17/h10-11,16H,4-9H2,1-3H3,(H2,14,17)/t10-,11+/m1/s1
InChIKeyQCKVNKMZALYFNM-MNOVXSKESA-N
XLogP0.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N,N-diethylhexanamide
CID 82848451
5-amino-N-butyl-N-ethylhexanamide
CID 82848623
6-[(2-amino-2-oxoethyl)-ethylamino]-6-oxohexanoic acid
CID 103101524
(3R)-N,N-diethyl-3-hydroxybutanamide
CID 11542825
N,N,N',N'-tetraethyl-5-oxononanediamide
CID 24828551
N-(3-aminobutyl)-N',N'-diethylpentanediamide
CID 119495804
N-(2-amino-2-oxoethyl)-N-ethyl-4-hydroxybutanamide
CID 103104212
5-amino-N-ethyl-N-(2-methylbutyl)pentanamide
CID 79470392
5-bromo-N,N-diethylpentanamide
CID 11459002
12-(diethylamino)-12-oxododecanoic acid
CID 19794003
(3S,4R)-3-hydroxy-4-methyl-6-oxohexanamide
CID 118374709
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide?
The IUPAC name of (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide (CID 118882677) is (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide.
What is the SMILES notation for (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide?
The canonical SMILES for (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide is CCN(CC)C(=O)CCC[C@@H](C)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide?
The InChIKey is QCKVNKMZALYFNM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-15(5-2)13(18)8-6-7-10(3)11(16)9-12(14)17/h10-11,16H,4-9H2,1-3H3,(H2,14,17)/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide?
(3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide has a molecular weight of 258.36 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N',N'-diethyl-3-hydroxy-4-methyloctanediamide is sourced from PubChem (CID 118882677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).