2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

C20H23FN4O4 — CID 78787600

IUPAC2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H23FN4O4/c1-3-24(12-19(26)22-11-15-4-6-16(21)7-5-15)13-20(27)23-18-9-8-17(25(28)29)10-14(18)2/h4-10H,3,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyVGOWQQGBTJPBCK-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.62
Rot. Bonds9

About 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 78787600) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID78787600
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H23FN4O4/c1-3-24(12-19(26)22-11-15-4-6-16(21)7-5-15)13-20(27)23-18-9-8-17(25(28)29)10-14(18)2/h4-10H,3,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyVGOWQQGBTJPBCK-UHFFFAOYSA-N
XLogP2.62
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.62
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'}

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
2-[ethyl-[3-(4-nitrophenyl)-3-oxopropyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2095738
2-[ethyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201362
2-[[2-(2,5-dichloroanilino)-2-oxoethyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2522121
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 86917891
2-[[2-(4-bromoanilino)-2-oxoethyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201213
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201468
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
2-[[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 27201256
2-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 31371490
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 45372368

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (CID 78787600) is 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VGOWQQGBTJPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-3-24(12-19(26)22-11-15-4-6-16(21)7-5-15)13-20(27)23-18-9-8-17(25(28)29)10-14(18)2/h4-10H,3,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 402.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 78787600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).