4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide

C22H27N3O4 — CID 46399222

IUPAC4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-15(23-20(26)16-10-12-18(13-11-16)22(2,3)4)21(27)24(5)14-17-8-6-7-9-19(17)25(28)29/h6-13,15H,14H2,1-5H3,(H,23,26)
InChIKeyVVMMZQJWLPWLKW-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.67
Rot. Bonds6

About 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 46399222) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID46399222
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-15(23-20(26)16-10-12-18(13-11-16)22(2,3)4)21(27)24(5)14-17-8-6-7-9-19(17)25(28)29/h6-13,15H,14H2,1-5H3,(H,23,26)
InChIKeyVVMMZQJWLPWLKW-UHFFFAOYSA-N
XLogP3.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
N-methyl-N-[(2-nitrophenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 46399248
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
1-N-cyclopropyl-4-N-methyl-4-N-[(2-nitrophenyl)methyl]benzene-1,4-dicarboxamide
CID 178070531
2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 116676410
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55371596
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide (CID 46399222) is 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is VVMMZQJWLPWLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(23-20(26)16-10-12-18(13-11-16)22(2,3)4)21(27)24(5)14-17-8-6-7-9-19(17)25(28)29/h6-13,15H,14H2,1-5H3,(H,23,26).
What are the key properties of 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 46399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).