N-heptan-2-yl-2-methylfuran-3-carboxamide

C13H21NO2 — CID 4082205

IUPACN-heptan-2-yl-2-methylfuran-3-carboxamide
SMILESCCCCCC(C)NC(=O)c1ccoc1C
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-10(2)14-13(15)12-8-9-16-11(12)3/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyBBSABNPEFPJJOQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.29
Rot. Bonds6

About N-heptan-2-yl-2-methylfuran-3-carboxamide

N-heptan-2-yl-2-methylfuran-3-carboxamide (PubChem CID 4082205) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-heptan-2-yl-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-methylfuran-3-carboxamide
PubChem CID4082205
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-heptan-2-yl-2-methylfuran-3-carboxamide
SMILESCCCCCC(C)NC(=O)c1ccoc1C
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-10(2)14-13(15)12-8-9-16-11(12)3/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyBBSABNPEFPJJOQ-UHFFFAOYSA-N
XLogP3.29
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-heptan-2-yl-2-methylfuran-3-carboxamide?
The IUPAC name of N-heptan-2-yl-2-methylfuran-3-carboxamide (CID 4082205) is N-heptan-2-yl-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-heptan-2-yl-2-methylfuran-3-carboxamide?
The canonical SMILES for N-heptan-2-yl-2-methylfuran-3-carboxamide is CCCCCC(C)NC(=O)c1ccoc1C.
What is the InChIKey of N-heptan-2-yl-2-methylfuran-3-carboxamide?
The InChIKey is BBSABNPEFPJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-6-7-10(2)14-13(15)12-8-9-16-11(12)3/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of N-heptan-2-yl-2-methylfuran-3-carboxamide?
N-heptan-2-yl-2-methylfuran-3-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-methylfuran-3-carboxamide is sourced from PubChem (CID 4082205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).