N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide

C17H16ClN3O4 — CID 2665844

IUPACN-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C17H16ClN3O4/c1-11-2-5-13(10-15(11)18)20-16(22)8-9-19-17(23)12-3-6-14(7-4-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,22)
InChIKeyRUTBZPISHZJHLJ-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.32
Rot. Bonds6

About N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide

N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 2665844) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
PubChem CID2665844
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC NameN-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C17H16ClN3O4/c1-11-2-5-13(10-15(11)18)20-16(22)8-9-19-17(23)12-3-6-14(7-4-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,22)
InChIKeyRUTBZPISHZJHLJ-UHFFFAOYSA-N
XLogP3.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-(3-chloro-4-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38763807
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191702
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
CID 4850051
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827357
N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 24981162
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9412782
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 126182659
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide (CID 2665844) is N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide is Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is RUTBZPISHZJHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-11-2-5-13(10-15(11)18)20-16(22)8-9-19-17(23)12-3-6-14(7-4-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide?
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 361.79 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 2665844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).