3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid

C16H25NO4 — CID 3392440

IUPAC3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)C(=O)c1cc(C)oc1C
InChIInChI=1S/C16H25NO4/c1-4-5-6-7-9-17(10-8-15(18)19)16(20)14-11-12(2)21-13(14)3/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyADUGQHBIEQULSE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.39
Rot. Bonds9

About 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid

3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid (PubChem CID 3392440) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid
PubChem CID3392440
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)C(=O)c1cc(C)oc1C
InChIInChI=1S/C16H25NO4/c1-4-5-6-7-9-17(10-8-15(18)19)16(20)14-11-12(2)21-13(14)3/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyADUGQHBIEQULSE-UHFFFAOYSA-N
XLogP3.39
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2,5-dimethyl-N-pentylfuran-3-carboxamide
CID 42780086
N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-2,5-dimethyl-N-pentylfuran-3-carboxamide
CID 4148902
N-[3-(hexylamino)-3-oxopropyl]-N-(2-methoxyethyl)-2,5-dimethylfuran-3-carboxamide
CID 42779763
2,5-dimethyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-pentylfuran-3-carboxamide
CID 4197500
N-[3-(diethylamino)-3-oxopropyl]-N-ethyl-2,5-dimethylfuran-3-carboxamide
CID 3303521
N-butyl-2,5-dimethyl-N-(3-oxo-3-piperidin-1-ylpropyl)furan-3-carboxamide
CID 3437554
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
N-[3-(diethylamino)-3-oxopropyl]-2,5-dimethyl-N-(2-methylpropyl)furan-3-carboxamide
CID 3591637
N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 42779764
N-(3-aminopropyl)-N-benzyl-2,5-dimethylfuran-3-carboxamide
CID 107366158
2,5-dimethyl-N,N-bis(2-methylpropyl)furan-3-carboxamide
CID 86978108
N-(3-methoxypropyl)-2,5-dimethyl-N-(3-oxo-3-piperidin-1-ylpropyl)furan-3-carboxamide
CID 4642783

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid (CID 3392440) is 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid is CCCCCCN(CCC(=O)O)C(=O)c1cc(C)oc1C.
What is the InChIKey of 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid?
The InChIKey is ADUGQHBIEQULSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-6-7-9-17(10-8-15(18)19)16(20)14-11-12(2)21-13(14)3/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid?
3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylfuran-3-carbonyl)-hexylamino]propanoic acid is sourced from PubChem (CID 3392440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).