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

C18H31N3O4 — CID 89080896

IUPACN-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(CC)NCCN)occc1=O
InChIInChI=1S/C18H31N3O4/c1-4-6-12-24-15-14(22)7-13-25-16(15)17(23)20-10-8-18(3,5-2)21-11-9-19/h7,13,21H,4-6,8-12,19H2,1-3H3,(H,20,23)
InChIKeyHJENUQLUHLAURL-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.66
Rot. Bonds12

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

N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide (PubChem CID 89080896) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide
PubChem CID89080896
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC NameN-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(CC)NCCN)occc1=O
InChIInChI=1S/C18H31N3O4/c1-4-6-12-24-15-14(22)7-13-25-16(15)17(23)20-10-8-18(3,5-2)21-11-9-19/h7,13,21H,4-6,8-12,19H2,1-3H3,(H,20,23)
InChIKeyHJENUQLUHLAURL-UHFFFAOYSA-N
XLogP1.66
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.66
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-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide?
The IUPAC name of N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide (CID 89080896) is N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCC(C)(CC)NCCN)occc1=O.
What is the InChIKey of N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide?
The InChIKey is HJENUQLUHLAURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-6-12-24-15-14(22)7-13-25-16(15)17(23)20-10-8-18(3,5-2)21-11-9-19/h7,13,21H,4-6,8-12,19H2,1-3H3,(H,20,23).
What are the key properties of N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide?
N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide has a molecular weight of 353.46 g/mol, XLogP of 1.66, 12 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-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89080896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).