N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide

C18H18F3N3O5 — CID 55571800

IUPACN-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O5/c1-23(10-12-3-6-14(7-4-12)29-18(19,20)21)11-17(25)22-15-8-5-13(24(26)27)9-16(15)28-2/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyPZCPPJGJIOCVCV-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.57
Rot. Bonds8

About N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide

N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide (PubChem CID 55571800) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
PubChem CID55571800
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O5/c1-23(10-12-3-6-14(7-4-12)29-18(19,20)21)11-17(25)22-15-8-5-13(24(26)27)9-16(15)28-2/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyPZCPPJGJIOCVCV-UHFFFAOYSA-N
XLogP3.57
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-[(4-ethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 27204439
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9196683
2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 26429979
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4880360
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
3-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 38300922
2-[(4-bromophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 18078781
2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
N-(2-methoxy-4-nitrophenyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 26424871
N-(2-methoxy-4-nitrophenyl)-2-(N-methyl-4-phenoxyanilino)acetamide
CID 47092372
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide (CID 55571800) is N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide?
The InChIKey is PZCPPJGJIOCVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-23(10-12-3-6-14(7-4-12)29-18(19,20)21)11-17(25)22-15-8-5-13(24(26)27)9-16(15)28-2/h3-9H,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide has a molecular weight of 413.35 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide is sourced from PubChem (CID 55571800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).