N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide

C17H30N2O3 — CID 123694173

IUPACN-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide
SMILESCCCCNC(=O)C1(CNC(=O)C(C)=C(C)C)CCOCC1
InChIInChI=1S/C17H30N2O3/c1-5-6-9-18-16(21)17(7-10-22-11-8-17)12-19-15(20)14(4)13(2)3/h5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyAVQGUWCINRERJN-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.17
Rot. Bonds7

About N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide

N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide (PubChem CID 123694173) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide
PubChem CID123694173
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC NameN-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide
SMILESCCCCNC(=O)C1(CNC(=O)C(C)=C(C)C)CCOCC1
InChIInChI=1S/C17H30N2O3/c1-5-6-9-18-16(21)17(7-10-22-11-8-17)12-19-15(20)14(4)13(2)3/h5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyAVQGUWCINRERJN-UHFFFAOYSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
The IUPAC name of N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide (CID 123694173) is N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
The canonical SMILES for N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide is CCCCNC(=O)C1(CNC(=O)C(C)=C(C)C)CCOCC1.
What is the InChIKey of N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
The InChIKey is AVQGUWCINRERJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-6-9-18-16(21)17(7-10-22-11-8-17)12-19-15(20)14(4)13(2)3/h5-12H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide is sourced from PubChem (CID 123694173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).