(2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide

C16H28N2O2 — CID 89068585

IUPAC(2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide
SMILESC=CCC[C@H](C(N)=O)C(CC1CCCC1)C(=O)NCC
InChIInChI=1S/C16H28N2O2/c1-3-5-10-13(15(17)19)14(16(20)18-4-2)11-12-8-6-7-9-12/h3,12-14H,1,4-11H2,2H3,(H2,17,19)(H,18,20)/t13-,14?/m0/s1
InChIKeyKZYCZNYTIWUENR-LSLKUGRBSA-N
MW280.41 g/mol
LogP2.39
Rot. Bonds9

About (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide

(2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide (PubChem CID 89068585) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide.

Molecular Properties

Compound Name(2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide
PubChem CID89068585
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide
SMILESC=CCC[C@H](C(N)=O)C(CC1CCCC1)C(=O)NCC
InChIInChI=1S/C16H28N2O2/c1-3-5-10-13(15(17)19)14(16(20)18-4-2)11-12-8-6-7-9-12/h3,12-14H,1,4-11H2,2H3,(H2,17,19)(H,18,20)/t13-,14?/m0/s1
InChIKeyKZYCZNYTIWUENR-LSLKUGRBSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 99857
CID 99857
CID 3046205
CID 3046205
CID 53243799
CID 53243799
CID 10678977
CID 10678977
CID 161135794
CID 161135794
CID 428694
CID 428694
CID 163319716
CID 163319716
CID 428692
CID 428692
CID 163097166
CID 163097166
CID 18622234
CID 18622234
CID 18622239
CID 18622239
CID 21313289
CID 21313289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide?
The IUPAC name of (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide (CID 89068585) is (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide.
What is the SMILES notation for (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide?
The canonical SMILES for (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide is C=CCC[C@H](C(N)=O)C(CC1CCCC1)C(=O)NCC.
What is the InChIKey of (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide?
The InChIKey is KZYCZNYTIWUENR-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-5-10-13(15(17)19)14(16(20)18-4-2)11-12-8-6-7-9-12/h3,12-14H,1,4-11H2,2H3,(H2,17,19)(H,18,20)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide?
(2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide has a molecular weight of 280.41 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enyl-3-(cyclopentylmethyl)-N'-ethylbutanediamide is sourced from PubChem (CID 89068585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).