N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide

C17H16ClN3O5 — CID 26637653

IUPACN-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)Nc2ccc(C)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O5/c1-10-3-5-13(12(18)7-10)20-16(22)9-19-17(23)11-4-6-15(26-2)14(8-11)21(24)25/h3-8H,9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeySRIGITUHRSDMEU-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide

N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 26637653) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
PubChem CID26637653
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC NameN-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)Nc2ccc(C)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O5/c1-10-3-5-13(12(18)7-10)20-16(22)9-19-17(23)11-4-6-15(26-2)14(8-11)21(24)25/h3-8H,9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeySRIGITUHRSDMEU-UHFFFAOYSA-N
XLogP2.93
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262
N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 7941785
4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 24636983
N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 26637470
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 24636081
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide (CID 26637653) is N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(=O)Nc2ccc(C)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is SRIGITUHRSDMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-10-3-5-13(12(18)7-10)20-16(22)9-19-17(23)11-4-6-15(26-2)14(8-11)21(24)25/h3-8H,9H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 377.78 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 26637653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).