2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide

C25H21N3O5 — CID 46601351

IUPAC2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C25H21N3O5/c1-16(18-9-6-10-20(13-18)28(32)33)26(2)23(29)19-11-12-21-22(14-19)25(31)27(24(21)30)15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3
InChIKeyVMJKBQFKFBBHII-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.22
Rot. Bonds6

About 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 46601351) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID46601351
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C25H21N3O5/c1-16(18-9-6-10-20(13-18)28(32)33)26(2)23(29)19-11-12-21-22(14-19)25(31)27(24(21)30)15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3
InChIKeyVMJKBQFKFBBHII-UHFFFAOYSA-N
XLogP4.22
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-(3-methoxypropyl)-N-methyl-1,3-dioxo-N-(1-phenylethyl)isoindole-5-carboxamide
CID 51188195
(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 9076758
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 46533511
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55408260
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55789656
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 46601351) is 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VMJKBQFKFBBHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-16(18-9-6-10-20(13-18)28(32)33)26(2)23(29)19-11-12-21-22(14-19)25(31)27(24(21)30)15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3.
What are the key properties of 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 46601351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).