ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide

C21H47NO2 — CID 54040968

IUPACethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide
SMILESCC.CC.CCC(CC)C(C)N(CC)C(=O)C(C)C(CO)C(C)C
InChIInChI=1S/C17H35NO2.2C2H6/c1-8-15(9-2)14(7)18(10-3)17(20)13(6)16(11-19)12(4)5;2*1-2/h12-16,19H,8-11H2,1-7H3;2*1-2H3
InChIKeyLMHRYCKMEBNYRY-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.61
Rot. Bonds9

About ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide

ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide (PubChem CID 54040968) has the molecular formula C21H47NO2 and a molecular weight of 345.61 g/mol. Its IUPAC name is ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide.

Molecular Properties

Compound Nameethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide
PubChem CID54040968
Molecular FormulaC21H47NO2
Molecular Weight345.61 g/mol
Exact Mass345.36
IUPAC Nameethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide
SMILESCC.CC.CCC(CC)C(C)N(CC)C(=O)C(C)C(CO)C(C)C
InChIInChI=1S/C17H35NO2.2C2H6/c1-8-15(9-2)14(7)18(10-3)17(20)13(6)16(11-19)12(4)5;2*1-2/h12-16,19H,8-11H2,1-7H3;2*1-2H3
InChIKeyLMHRYCKMEBNYRY-UHFFFAOYSA-N
XLogP5.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide?
The IUPAC name of ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide (CID 54040968) is ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide.
What is the SMILES notation for ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide?
The canonical SMILES for ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide is CC.CC.CCC(CC)C(C)N(CC)C(=O)C(C)C(CO)C(C)C.
What is the InChIKey of ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide?
The InChIKey is LMHRYCKMEBNYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2.2C2H6/c1-8-15(9-2)14(7)18(10-3)17(20)13(6)16(11-19)12(4)5;2*1-2/h12-16,19H,8-11H2,1-7H3;2*1-2H3.
What are the key properties of ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide?
ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide has a molecular weight of 345.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-N-(3-ethylpentan-2-yl)-3-(hydroxymethyl)-2,4-dimethylpentanamide is sourced from PubChem (CID 54040968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).