N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide

C17H29N3O4 — CID 89080895

IUPACN-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(C)NCCN)occc1=O
InChIInChI=1S/C17H29N3O4/c1-4-5-11-23-14-13(21)6-12-24-15(14)16(22)19-9-7-17(2,3)20-10-8-18/h6,12,20H,4-5,7-11,18H2,1-3H3,(H,19,22)
InChIKeyGWGMRSKHIBDZKP-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.27
Rot. Bonds11

About N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide

N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide (PubChem CID 89080895) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide
PubChem CID89080895
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC NameN-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(C)NCCN)occc1=O
InChIInChI=1S/C17H29N3O4/c1-4-5-11-23-14-13(21)6-12-24-15(14)16(22)19-9-7-17(2,3)20-10-8-18/h6,12,20H,4-5,7-11,18H2,1-3H3,(H,19,22)
InChIKeyGWGMRSKHIBDZKP-UHFFFAOYSA-N
XLogP1.27
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide?
The IUPAC name of N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide (CID 89080895) is N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCC(C)(C)NCCN)occc1=O.
What is the InChIKey of N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide?
The InChIKey is GWGMRSKHIBDZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-4-5-11-23-14-13(21)6-12-24-15(14)16(22)19-9-7-17(2,3)20-10-8-18/h6,12,20H,4-5,7-11,18H2,1-3H3,(H,19,22).
What are the key properties of N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide?
N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 1.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89080895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).