N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide

C15H21N3O5 — CID 90512000

IUPACN-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
SMILESCCCCN(CC)C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C15H21N3O5/c1-3-5-8-16(4-2)14(19)11-9-17(10-11)15(20)12-6-7-13(23-12)18(21)22/h6-7,11H,3-5,8-10H2,1-2H3
InChIKeyNKDYSSPYZZGNHE-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.91
Rot. Bonds7

About N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide

N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide (PubChem CID 90512000) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
PubChem CID90512000
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC NameN-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
SMILESCCCCN(CC)C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C15H21N3O5/c1-3-5-8-16(4-2)14(19)11-9-17(10-11)15(20)12-6-7-13(23-12)18(21)22/h6-7,11H,3-5,8-10H2,1-2H3
InChIKeyNKDYSSPYZZGNHE-UHFFFAOYSA-N
XLogP1.91
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-butyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512006
N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512004
N,N-bis(2-methoxyethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511996
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
N-ethyl-N-(3-hydroxypropyl)-5-nitrofuran-2-carboxamide
CID 113339443
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511974
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
CID 90512014
1-(5-nitrofuran-2-carbonyl)-N-(oxolan-2-ylmethyl)azetidine-3-carboxamide
CID 90512076
N-(furan-2-ylmethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512094
1-(5-nitrofuran-2-carbonyl)-N-(2-pyridin-4-ylethyl)azetidine-3-carboxamide
CID 90512311
methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
CID 90512154
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61006997

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide (CID 90512000) is N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide is CCCCN(CC)C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is NKDYSSPYZZGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-5-8-16(4-2)14(19)11-9-17(10-11)15(20)12-6-7-13(23-12)18(21)22/h6-7,11H,3-5,8-10H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 90512000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).