4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide

C18H18ClN3O5 — CID 7769709

IUPAC4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O5/c1-3-21(11-17(23)20-13-5-4-6-14(10-13)27-2)18(24)12-7-8-15(19)16(9-12)22(25)26/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyMVFVETWUMZEKHX-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.36
Rot. Bonds7

About 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide

4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 7769709) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID7769709
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O5/c1-3-21(11-17(23)20-13-5-4-6-14(10-13)27-2)18(24)12-7-8-15(19)16(9-12)22(25)26/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyMVFVETWUMZEKHX-UHFFFAOYSA-N
XLogP3.36
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]benzamide
CID 7958626
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
4-ethoxy-N-ethyl-5-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-nitrobenzamide
CID 34778054
2-(N-ethyl-2-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 7410350
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]propanamide
CID 43011197
2-[[2-(3-chlorophenoxy)acetyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 34778386
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 26353614
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
N-ethyl-2,3,4-trimethoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]benzamide
CID 55344386
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide (CID 7769709) is 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide is CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is MVFVETWUMZEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-3-21(11-17(23)20-13-5-4-6-14(10-13)27-2)18(24)12-7-8-15(19)16(9-12)22(25)26/h4-10H,3,11H2,1-2H3,(H,20,23).
What are the key properties of 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide?
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 391.81 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 7769709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).