4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide

C16H16ClN3O4 — CID 27795603

IUPAC4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-19(8-9-24-13-5-3-12(17)4-6-13)16(21)11-2-7-14(18)15(10-11)20(22)23/h2-7,10H,8-9,18H2,1H3
InChIKeyOTHLVPZRPJBGCT-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.98
Rot. Bonds6

About 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide

4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide (PubChem CID 27795603) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
PubChem CID27795603
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-19(8-9-24-13-5-3-12(17)4-6-13)16(21)11-2-7-14(18)15(10-11)20(22)23/h2-7,10H,8-9,18H2,1H3
InChIKeyOTHLVPZRPJBGCT-UHFFFAOYSA-N
XLogP2.98
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
N-[2-(4-chlorophenoxy)ethyl]-N,3,4-trimethylbenzamide
CID 112792740
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994779
4-bromo-N-[2-(4-chlorophenoxy)ethyl]-3-fluoro-N-methylbenzamide
CID 60589214
N-[2-(4-chlorophenoxy)ethyl]-4-ethyl-N-methylbenzamide
CID 112792734
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 31289866
N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide
CID 55898199
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methylthiophene-2-carboxamide
CID 61114488

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide (CID 27795603) is 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide is CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is OTHLVPZRPJBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-19(8-9-24-13-5-3-12(17)4-6-13)16(21)11-2-7-14(18)15(10-11)20(22)23/h2-7,10H,8-9,18H2,1H3.
What are the key properties of 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide?
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 349.77 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 27795603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).