4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide

C20H23N3O4 — CID 36545358

IUPAC4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
SMILESCNC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)16-10-7-14(12-17(16)23(26)27)19(25)22-15-8-5-13(6-9-15)11-18(24)21-4/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyQSEJDLNXNFNWSW-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.43
Rot. Bonds5

About 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide

4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide (PubChem CID 36545358) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
PubChem CID36545358
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
SMILESCNC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)16-10-7-14(12-17(16)23(26)27)19(25)22-15-8-5-13(6-9-15)11-18(24)21-4/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyQSEJDLNXNFNWSW-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173
4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
CID 111612092
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide (CID 36545358) is 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide is CNC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
The InChIKey is QSEJDLNXNFNWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,3)16-10-7-14(12-17(16)23(26)27)19(25)22-15-8-5-13(6-9-15)11-18(24)21-4/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 36545358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).