N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide

C16H28N2O3 — CID 89222192

IUPACN-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide
SMILESC=CC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C=C
InChIInChI=1S/C16H28N2O3/c1-7-13(19)17-11-9-16(5,6)21-12-10-15(3,4)18-14(20)8-2/h7-8H,1-2,9-12H2,3-6H3,(H,17,19)(H,18,20)
InChIKeyVLBMVPUMXKOTJC-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.94
Rot. Bonds10

About N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide

N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide (PubChem CID 89222192) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide
PubChem CID89222192
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC NameN-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide
SMILESC=CC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C=C
InChIInChI=1S/C16H28N2O3/c1-7-13(19)17-11-9-16(5,6)21-12-10-15(3,4)18-14(20)8-2/h7-8H,1-2,9-12H2,3-6H3,(H,17,19)(H,18,20)
InChIKeyVLBMVPUMXKOTJC-UHFFFAOYSA-N
XLogP1.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide with MolForge

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Related Compounds

N'-[3-(3-methylbutoxy)propyl]but-2-enediamide
CID 53942738
(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide
CID 88637650
N-[1-(2-methylbutan-2-yloxy)butan-2-yl]prop-2-enamide
CID 88937389
(E)-N,N'-bis[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]but-2-enediamide
CID 89021582
N-[4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 89346405
N-[3-methyl-3-(3-methylpentoxy)pentyl]prop-2-enamide
CID 121459611
N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-2-methylprop-2-enamide
CID 123466540
tert-butyl N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)pentoxy]butyl]carbamate
CID 123636561
N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-methylpent-2-enamide
CID 123805060
N-(3-ethoxy-3-methylbutyl)prop-2-enamide
CID 123897679
N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 126606826
N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide
CID 129044242

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide?
The IUPAC name of N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide (CID 89222192) is N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide.
What is the SMILES notation for N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide?
The canonical SMILES for N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide is C=CC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C=C.
What is the InChIKey of N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide?
The InChIKey is VLBMVPUMXKOTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-7-13(19)17-11-9-16(5,6)21-12-10-15(3,4)18-14(20)8-2/h7-8H,1-2,9-12H2,3-6H3,(H,17,19)(H,18,20).
What are the key properties of N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide?
N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide has a molecular weight of 296.41 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-[3-methyl-3-(prop-2-enoylamino)butoxy]butyl]prop-2-enamide is sourced from PubChem (CID 89222192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).