N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide

C16H28N2O2 — CID 22972632

IUPACN'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC1CC1C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-6-7-12(14(17)19)13(9-11-8-10(11)2)15(20)18-16(3,4)5/h6,10-13H,1,7-9H2,2-5H3,(H2,17,19)(H,18,20)
InChIKeyNBVHEKLVQXJPMT-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.24
Rot. Bonds7

About N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide

N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide (PubChem CID 22972632) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide
PubChem CID22972632
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC NameN'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC1CC1C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-6-7-12(14(17)19)13(9-11-8-10(11)2)15(20)18-16(3,4)5/h6,10-13H,1,7-9H2,2-5H3,(H2,17,19)(H,18,20)
InChIKeyNBVHEKLVQXJPMT-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.24
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 N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide?
The IUPAC name of N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide (CID 22972632) is N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide?
The canonical SMILES for N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)C(CC1CC1C)C(=O)NC(C)(C)C.
What is the InChIKey of N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide?
The InChIKey is NBVHEKLVQXJPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-6-7-12(14(17)19)13(9-11-8-10(11)2)15(20)18-16(3,4)5/h6,10-13H,1,7-9H2,2-5H3,(H2,17,19)(H,18,20).
What are the key properties of N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide?
N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide has a molecular weight of 280.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-3-[(2-methylcyclopropyl)methyl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 22972632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).