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

C18H19N3O5 — CID 90512004

IUPACN-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C18H19N3O5/c1-2-19(10-13-6-4-3-5-7-13)17(22)14-11-20(12-14)18(23)15-8-9-16(26-15)21(24)25/h3-9,14H,2,10-12H2,1H3
InChIKeyBBDMYHZFGWVJQI-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.31
Rot. Bonds6

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

N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide (PubChem CID 90512004) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
PubChem CID90512004
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C18H19N3O5/c1-2-19(10-13-6-4-3-5-7-13)17(22)14-11-20(12-14)18(23)15-8-9-16(26-15)21(24)25/h3-9,14H,2,10-12H2,1H3
InChIKeyBBDMYHZFGWVJQI-UHFFFAOYSA-N
XLogP2.31
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.31
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-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512000
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-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511974
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
1-acetyl-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 110686023
N-(furan-2-ylmethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512094
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
CID 90512014
N-benzyl-N-ethyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344215
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61006997

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide (CID 90512004) is N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide is CCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is BBDMYHZFGWVJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-2-19(10-13-6-4-3-5-7-13)17(22)14-11-20(12-14)18(23)15-8-9-16(26-15)21(24)25/h3-9,14H,2,10-12H2,1H3.
What are the key properties of N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 90512004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).