2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide

C31H29N3O5 — CID 5098811

IUPAC2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H29N3O5/c1-21(2)23-13-15-24(16-14-23)32-31(35)30(26-17-28-29(39-20-38-28)18-27(26)34(36)37)33(25-11-7-4-8-12-25)19-22-9-5-3-6-10-22/h3-18,21,30H,19-20H2,1-2H3,(H,32,35)
InChIKeyDQSFGILNNUFODR-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.83
Rot. Bonds9

About 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 5098811) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID5098811
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H29N3O5/c1-21(2)23-13-15-24(16-14-23)32-31(35)30(26-17-28-29(39-20-38-28)18-27(26)34(36)37)33(25-11-7-4-8-12-25)19-22-9-5-3-6-10-22/h3-18,21,30H,19-20H2,1-2H3,(H,32,35)
InChIKeyDQSFGILNNUFODR-UHFFFAOYSA-N
XLogP6.83
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 3364969
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
CID 46504468
2-(N-methylanilino)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 4130020
N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 4644709
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
N-(1,3-benzodioxol-5-yl)-2-phenyl-2-(N-prop-2-enylanilino)acetamide
CID 4997643
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820938
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821033
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 5098811) is 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is DQSFGILNNUFODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-21(2)23-13-15-24(16-14-23)32-31(35)30(26-17-28-29(39-20-38-28)18-27(26)34(36)37)33(25-11-7-4-8-12-25)19-22-9-5-3-6-10-22/h3-18,21,30H,19-20H2,1-2H3,(H,32,35).
What are the key properties of 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 523.59 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 5098811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).