2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide

C17H18FN3O3 — CID 9252111

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-12-9-15(21(23)24)7-8-16(12)19-17(22)11-20(2)10-13-3-5-14(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyTZWDYLRVUMPZPR-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.11
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide

2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 9252111) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID9252111
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-12-9-15(21(23)24)7-8-16(12)19-17(22)11-20(2)10-13-3-5-14(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyTZWDYLRVUMPZPR-UHFFFAOYSA-N
XLogP3.11
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78787600
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 38508977
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 8676685
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 31380171
N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 55571800
N-(2-bromophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9252615

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide (CID 9252111) is 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is TZWDYLRVUMPZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-12-9-15(21(23)24)7-8-16(12)19-17(22)11-20(2)10-13-3-5-14(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,22).
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 331.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 9252111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).