N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

C20H21F2N3O4 — CID 55509497

IUPACN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H21F2N3O4/c1-13(14-3-5-17(21)18(22)11-14)23(2)20(26)16-12-15(25(27)28)4-6-19(16)24-7-9-29-10-8-24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyWSOBQWBFURFYQR-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.54
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 55509497) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID55509497
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H21F2N3O4/c1-13(14-3-5-17(21)18(22)11-14)23(2)20(26)16-12-15(25(27)28)4-6-19(16)24-7-9-29-10-8-24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyWSOBQWBFURFYQR-UHFFFAOYSA-N
XLogP3.54
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 30253381
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24686723
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 37266897
2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
CID 174497103
2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (CID 55509497) is N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is WSOBQWBFURFYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-13(14-3-5-17(21)18(22)11-14)23(2)20(26)16-12-15(25(27)28)4-6-19(16)24-7-9-29-10-8-24/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 405.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 55509497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).