N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide

C17H28N2O4 — CID 89080852

IUPACN-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(N)CC)oc(C)cc1=O
InChIInChI=1S/C17H28N2O4/c1-5-7-10-22-14-13(20)11-12(3)23-15(14)16(21)19-9-8-17(4,18)6-2/h11H,5-10,18H2,1-4H3,(H,19,21)
InChIKeyJOJBBVQXOURQRH-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.37
Rot. Bonds9

About N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide

N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide (PubChem CID 89080852) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide
PubChem CID89080852
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC NameN-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(N)CC)oc(C)cc1=O
InChIInChI=1S/C17H28N2O4/c1-5-7-10-22-14-13(20)11-12(3)23-15(14)16(21)19-9-8-17(4,18)6-2/h11H,5-10,18H2,1-4H3,(H,19,21)
InChIKeyJOJBBVQXOURQRH-UHFFFAOYSA-N
XLogP2.37
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide?
The IUPAC name of N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide (CID 89080852) is N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide?
The canonical SMILES for N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCC(C)(N)CC)oc(C)cc1=O.
What is the InChIKey of N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide?
The InChIKey is JOJBBVQXOURQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-5-7-10-22-14-13(20)11-12(3)23-15(14)16(21)19-9-8-17(4,18)6-2/h11H,5-10,18H2,1-4H3,(H,19,21).
What are the key properties of N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide?
N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide has a molecular weight of 324.42 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89080852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).