4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide

C17H16ClFN2O4 — CID 18192640

IUPAC4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClFN2O4/c1-3-20(10-11-4-7-16(25-2)14(19)8-11)17(22)12-5-6-13(18)15(9-12)21(23)24/h4-9H,3,10H2,1-2H3
InChIKeyUGYIGYCMIZQKKK-UHFFFAOYSA-N
MW366.78 g/mol
LogP4.06
Rot. Bonds6

About 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide

4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide (PubChem CID 18192640) has the molecular formula C17H16ClFN2O4 and a molecular weight of 366.78 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
PubChem CID18192640
Molecular FormulaC17H16ClFN2O4
Molecular Weight366.78 g/mol
Exact Mass366.08
IUPAC Name4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClFN2O4/c1-3-20(10-11-4-7-16(25-2)14(19)8-11)17(22)12-5-6-13(18)15(9-12)21(23)24/h4-9H,3,10H2,1-2H3
InChIKeyUGYIGYCMIZQKKK-UHFFFAOYSA-N
XLogP4.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
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

N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 31326875
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 18192698
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883763
N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 39778498
4-(2-amino-2-oxoethoxy)-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 18115738
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18115743
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 18115747
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]furan-2-carboxamide
CID 60652216
2-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60712583
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide (CID 18192640) is 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide is CCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide?
The InChIKey is UGYIGYCMIZQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4/c1-3-20(10-11-4-7-16(25-2)14(19)8-11)17(22)12-5-6-13(18)15(9-12)21(23)24/h4-9H,3,10H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide?
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide has a molecular weight of 366.78 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 18192640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).