N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide

C17H26N2O3 — CID 77089829

IUPACN-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide
SMILESCc1cc(=O)cc(C(=O)NCCCCN2CCCCCC2)o1
InChIInChI=1S/C17H26N2O3/c1-14-12-15(20)13-16(22-14)17(21)18-8-4-7-11-19-9-5-2-3-6-10-19/h12-13H,2-11H2,1H3,(H,18,21)
InChIKeyMNSUCHHLYAKEBV-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.33
Rot. Bonds6

About N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide

N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide (PubChem CID 77089829) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide
PubChem CID77089829
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC NameN-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide
SMILESCc1cc(=O)cc(C(=O)NCCCCN2CCCCCC2)o1
InChIInChI=1S/C17H26N2O3/c1-14-12-15(20)13-16(22-14)17(21)18-8-4-7-11-19-9-5-2-3-6-10-19/h12-13H,2-11H2,1H3,(H,18,21)
InChIKeyMNSUCHHLYAKEBV-UHFFFAOYSA-N
XLogP2.33
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide (CID 77089829) is N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide is Cc1cc(=O)cc(C(=O)NCCCCN2CCCCCC2)o1.
What is the InChIKey of N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide?
The InChIKey is MNSUCHHLYAKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-14-12-15(20)13-16(22-14)17(21)18-8-4-7-11-19-9-5-2-3-6-10-19/h12-13H,2-11H2,1H3,(H,18,21).
What are the key properties of N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide?
N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide is sourced from PubChem (CID 77089829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).