N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide

C18H17F2N3O5 — CID 46476803

IUPACN-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCC(NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H17F2N3O5/c1-11(12-4-3-7-15(9-12)28-18(19)20)22-16(24)10-21-17(25)13-5-2-6-14(8-13)23(26)27/h2-9,11,18H,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyRDGZONNFJSISBM-UHFFFAOYSA-N
MW393.35 g/mol
LogP2.80
Rot. Bonds8

About N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 46476803) has the molecular formula C18H17F2N3O5 and a molecular weight of 393.35 g/mol. Its IUPAC name is N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID46476803
Molecular FormulaC18H17F2N3O5
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC NameN-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCC(NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H17F2N3O5/c1-11(12-4-3-7-15(9-12)28-18(19)20)22-16(24)10-21-17(25)13-5-2-6-14(8-13)23(26)27/h2-9,11,18H,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyRDGZONNFJSISBM-UHFFFAOYSA-N
XLogP2.80
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
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'}

Analyze N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 55876329
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 41133821

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide (CID 46476803) is N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide is CC(NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is RDGZONNFJSISBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5/c1-11(12-4-3-7-15(9-12)28-18(19)20)22-16(24)10-21-17(25)13-5-2-6-14(8-13)23(26)27/h2-9,11,18H,10H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 393.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 46476803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).