N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide

C12H19N3O4 — CID 3312702

IUPACN-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H19N3O4/c1-3-14(4-2)9-5-8-13-12(16)10-6-7-11(19-10)15(17)18/h6-7H,3-5,8-9H2,1-2H3,(H,13,16)
InChIKeyDKWGBKJZAAPJOE-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.65
Rot. Bonds8

About N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide

N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide (PubChem CID 3312702) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide
PubChem CID3312702
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC NameN-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H19N3O4/c1-3-14(4-2)9-5-8-13-12(16)10-6-7-11(19-10)15(17)18/h6-7H,3-5,8-9H2,1-2H3,(H,13,16)
InChIKeyDKWGBKJZAAPJOE-UHFFFAOYSA-N
XLogP1.65
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide (CID 3312702) is N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide is CCN(CC)CCCNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide?
The InChIKey is DKWGBKJZAAPJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-14(4-2)9-5-8-13-12(16)10-6-7-11(19-10)15(17)18/h6-7H,3-5,8-9H2,1-2H3,(H,13,16).
What are the key properties of N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide?
N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3312702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).