N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide

C16H15ClN2O4 — CID 27838571

IUPACN-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O4/c1-23-15-6-5-12(10-14(15)19(21)22)16(20)18-8-7-11-3-2-4-13(17)9-11/h2-6,9-10H,7-8H2,1H3,(H,18,20)
InChIKeyKCLNSGVZQJEWAO-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide

N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 27838571) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID27838571
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O4/c1-23-15-6-5-12(10-14(15)19(21)22)16(20)18-8-7-11-3-2-4-13(17)9-11/h2-6,9-10H,7-8H2,1H3,(H,18,20)
InChIKeyKCLNSGVZQJEWAO-UHFFFAOYSA-N
XLogP3.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.23
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

3-bromo-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 27838766
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 39731277
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384
3,5-dichloro-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 18276119
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-[2-(3-chlorophenyl)ethyl]-3-ethylbenzamide;ethane
CID 143158267

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide (CID 27838571) is N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is KCLNSGVZQJEWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-23-15-6-5-12(10-14(15)19(21)22)16(20)18-8-7-11-3-2-4-13(17)9-11/h2-6,9-10H,7-8H2,1H3,(H,18,20).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 334.76 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 27838571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).