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

C17H29N3O4 — CID 89080859

IUPAC6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(N)CC)oc(CN)cc1=O
InChIInChI=1S/C17H29N3O4/c1-4-6-9-23-14-13(21)10-12(11-18)24-15(14)16(22)20-8-7-17(3,19)5-2/h10H,4-9,11,18-19H2,1-3H3,(H,20,22)
InChIKeyMCBYNFXKQSUDDE-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.52
Rot. Bonds10

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

6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide (PubChem CID 89080859) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound Name6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide
PubChem CID89080859
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(C)(N)CC)oc(CN)cc1=O
InChIInChI=1S/C17H29N3O4/c1-4-6-9-23-14-13(21)10-12(11-18)24-15(14)16(22)20-8-7-17(3,19)5-2/h10H,4-9,11,18-19H2,1-3H3,(H,20,22)
InChIKeyMCBYNFXKQSUDDE-UHFFFAOYSA-N
XLogP1.52
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.52
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 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide?
The IUPAC name of 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide (CID 89080859) is 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide?
The canonical SMILES for 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCC(C)(N)CC)oc(CN)cc1=O.
What is the InChIKey of 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide?
The InChIKey is MCBYNFXKQSUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-4-6-9-23-14-13(21)10-12(11-18)24-15(14)16(22)20-8-7-17(3,19)5-2/h10H,4-9,11,18-19H2,1-3H3,(H,20,22).
What are the key properties of 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide?
6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89080859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).