(2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide

C13H22N2O2 — CID 89200891

IUPAC(2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)C(CC(=C)C)C(=O)NCC
InChIInChI=1S/C13H22N2O2/c1-5-7-10(12(14)16)11(8-9(3)4)13(17)15-6-2/h5,10-11H,1,3,6-8H2,2,4H3,(H2,14,16)(H,15,17)/t10-,11?/m0/s1
InChIKeyGXOGLXJEYVLIFW-VUWPPUDQSA-N
MW238.33 g/mol
LogP1.38
Rot. Bonds8

About (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide

(2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide (PubChem CID 89200891) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide
PubChem CID89200891
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)C(CC(=C)C)C(=O)NCC
InChIInChI=1S/C13H22N2O2/c1-5-7-10(12(14)16)11(8-9(3)4)13(17)15-6-2/h5,10-11H,1,3,6-8H2,2,4H3,(H2,14,16)(H,15,17)/t10-,11?/m0/s1
InChIKeyGXOGLXJEYVLIFW-VUWPPUDQSA-N
XLogP1.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide (CID 89200891) is (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)C(CC(=C)C)C(=O)NCC.
What is the InChIKey of (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide?
The InChIKey is GXOGLXJEYVLIFW-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-7-10(12(14)16)11(8-9(3)4)13(17)15-6-2/h5,10-11H,1,3,6-8H2,2,4H3,(H2,14,16)(H,15,17)/t10-,11?/m0/s1.
What are the key properties of (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide?
(2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide has a molecular weight of 238.33 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-ethyl-3-(2-methylprop-2-enyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 89200891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).