N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide

C20H23N3O4 — CID 112768467

IUPACN-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-13-11-14(5-10-17(13)23(26)27)19(25)21-12-18(24)22-16-8-6-15(7-9-16)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyCZBLAGFRNKSCLJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.57
Rot. Bonds5

About N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide

N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide (PubChem CID 112768467) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
PubChem CID112768467
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-13-11-14(5-10-17(13)23(26)27)19(25)21-12-18(24)22-16-8-6-15(7-9-16)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyCZBLAGFRNKSCLJ-UHFFFAOYSA-N
XLogP3.57
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.57
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-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(4-tert-butylphenyl)-N,3-dimethyl-4-nitrobenzamide
CID 60560008
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide (CID 112768467) is N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is CZBLAGFRNKSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-11-14(5-10-17(13)23(26)27)19(25)21-12-18(24)22-16-8-6-15(7-9-16)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,25)(H,22,24).
What are the key properties of N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 112768467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).