4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide

C16H14Cl3N3O4 — CID 2831319

IUPAC4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl3N3O4/c1-26-13-7-5-10(6-8-13)14(23)21-15(16(17,18)19)20-11-3-2-4-12(9-11)22(24)25/h2-9,15,20H,1H3,(H,21,23)
InChIKeyFZNZJMSQGWPGKO-UHFFFAOYSA-N
MW418.66 g/mol
LogP4.14
Rot. Bonds6

About 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide

4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide (PubChem CID 2831319) has the molecular formula C16H14Cl3N3O4 and a molecular weight of 418.66 g/mol. Its IUPAC name is 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide
PubChem CID2831319
Molecular FormulaC16H14Cl3N3O4
Molecular Weight418.66 g/mol
Exact Mass417.00
IUPAC Name4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl3N3O4/c1-26-13-7-5-10(6-8-13)14(23)21-15(16(17,18)19)20-11-3-2-4-12(9-11)22(24)25/h2-9,15,20H,1H3,(H,21,23)
InChIKeyFZNZJMSQGWPGKO-UHFFFAOYSA-N
XLogP4.14
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.66
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
CID 6548767
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 3096942
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 985155
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
CID 1255625
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide (CID 2831319) is 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide is COc1ccc(C(=O)NC(Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide?
The InChIKey is FZNZJMSQGWPGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O4/c1-26-13-7-5-10(6-8-13)14(23)21-15(16(17,18)19)20-11-3-2-4-12(9-11)22(24)25/h2-9,15,20H,1H3,(H,21,23).
What are the key properties of 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide?
4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide has a molecular weight of 418.66 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2831319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).