2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride

C18H18ClFN4O5 — CID 169432932

IUPAC2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride
SMILESCN(C(=O)CNC(=O)CN)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F.Cl
InChIInChI=1S/C18H17FN4O5.ClH/c1-22(17(25)10-21-16(24)9-20)15-7-6-11(23(27)28)8-13(15)18(26)12-4-2-3-5-14(12)19;/h2-8H,9-10,20H2,1H3,(H,21,24);1H
InChIKeyDSCBKONKNKFYQE-UHFFFAOYSA-N
MW424.82 g/mol
LogP1.42
Rot. Bonds7

About 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride

2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride (PubChem CID 169432932) has the molecular formula C18H18ClFN4O5 and a molecular weight of 424.82 g/mol. Its IUPAC name is 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride
PubChem CID169432932
Molecular FormulaC18H18ClFN4O5
Molecular Weight424.82 g/mol
Exact Mass424.09
IUPAC Name2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride
SMILESCN(C(=O)CNC(=O)CN)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F.Cl
InChIInChI=1S/C18H17FN4O5.ClH/c1-22(17(25)10-21-16(24)9-20)15-7-6-11(23(27)28)8-13(15)18(26)12-4-2-3-5-14(12)19;/h2-8H,9-10,20H2,1H3,(H,21,24);1H
InChIKeyDSCBKONKNKFYQE-UHFFFAOYSA-N
XLogP1.42
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-N-(2-fluorophenyl)-N-methyl-5-nitrobenzamide
CID 62161761
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 31746360
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid
CID 67873642
2-fluoro-N-(2-fluorobenzoyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 18543617
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 4930550
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
2-fluoro-N-methyl-5-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61041053
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270616
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride (CID 169432932) is 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride is CN(C(=O)CNC(=O)CN)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F.Cl.
What is the InChIKey of 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride?
The InChIKey is DSCBKONKNKFYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O5.ClH/c1-22(17(25)10-21-16(24)9-20)15-7-6-11(23(27)28)8-13(15)18(26)12-4-2-3-5-14(12)19;/h2-8H,9-10,20H2,1H3,(H,21,24);1H.
What are the key properties of 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride?
2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride has a molecular weight of 424.82 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride is sourced from PubChem (CID 169432932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).