2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid

C12H18N2O4 — CID 114217843

IUPAC2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid
SMILESCNCCCN(C)C(=O)c1ccoc1CC(=O)O
InChIInChI=1S/C12H18N2O4/c1-13-5-3-6-14(2)12(17)9-4-7-18-10(9)8-11(15)16/h4,7,13H,3,5-6,8H2,1-2H3,(H,15,16)
InChIKeyCEYBLRVIUBBLCO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.59
Rot. Bonds7

About 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid

2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid (PubChem CID 114217843) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid
PubChem CID114217843
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid
SMILESCNCCCN(C)C(=O)c1ccoc1CC(=O)O
InChIInChI=1S/C12H18N2O4/c1-13-5-3-6-14(2)12(17)9-4-7-18-10(9)8-11(15)16/h4,7,13H,3,5-6,8H2,1-2H3,(H,15,16)
InChIKeyCEYBLRVIUBBLCO-UHFFFAOYSA-N
XLogP0.59
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid?
The IUPAC name of 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid (CID 114217843) is 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid is CNCCCN(C)C(=O)c1ccoc1CC(=O)O.
What is the InChIKey of 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid?
The InChIKey is CEYBLRVIUBBLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-13-5-3-6-14(2)12(17)9-4-7-18-10(9)8-11(15)16/h4,7,13H,3,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid?
2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[3-(methylamino)propyl]carbamoyl]furan-2-yl]acetic acid is sourced from PubChem (CID 114217843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).