2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide

C17H30N2O2 — CID 22972652

IUPAC2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide
SMILESC/C=C/CC(C(N)=O)C(CC1CC1C)C(=O)NC(C)(C)C
InChIInChI=1S/C17H30N2O2/c1-6-7-8-13(15(18)20)14(10-12-9-11(12)2)16(21)19-17(3,4)5/h6-7,11-14H,8-10H2,1-5H3,(H2,18,20)(H,19,21)/b7-6+
InChIKeyAROJVXMCZLIKMY-VOTSOKGWSA-N
MW294.44 g/mol
LogP2.63
Rot. Bonds7

About 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide

2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide (PubChem CID 22972652) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide
PubChem CID22972652
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide
SMILESC/C=C/CC(C(N)=O)C(CC1CC1C)C(=O)NC(C)(C)C
InChIInChI=1S/C17H30N2O2/c1-6-7-8-13(15(18)20)14(10-12-9-11(12)2)16(21)19-17(3,4)5/h6-7,11-14H,8-10H2,1-5H3,(H2,18,20)(H,19,21)/b7-6+
InChIKeyAROJVXMCZLIKMY-VOTSOKGWSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.63
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 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide?
The IUPAC name of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide (CID 22972652) is 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide.
What is the SMILES notation for 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide?
The canonical SMILES for 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide is C/C=C/CC(C(N)=O)C(CC1CC1C)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide?
The InChIKey is AROJVXMCZLIKMY-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-6-7-8-13(15(18)20)14(10-12-9-11(12)2)16(21)19-17(3,4)5/h6-7,11-14H,8-10H2,1-5H3,(H2,18,20)(H,19,21)/b7-6+.
What are the key properties of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide?
2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide has a molecular weight of 294.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]butanediamide is sourced from PubChem (CID 22972652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).