N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C23H23N3O6 — CID 55551492

IUPACN-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C2CC2)cc1
InChIInChI=1S/C23H23N3O6/c1-14(16-8-9-16)24(12-15-6-10-17(32-2)11-7-15)20(27)13-25-22(28)18-4-3-5-19(26(30)31)21(18)23(25)29/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3
InChIKeyFTOBUXIOWUEFKL-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.03
Rot. Bonds8

About N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 55551492) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID55551492
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC NameN-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C2CC2)cc1
InChIInChI=1S/C23H23N3O6/c1-14(16-8-9-16)24(12-15-6-10-17(32-2)11-7-15)20(27)13-25-22(28)18-4-3-5-19(26(30)31)21(18)23(25)29/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3
InChIKeyFTOBUXIOWUEFKL-UHFFFAOYSA-N
XLogP3.03
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylethyl)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 42945913
N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 7233500
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylmethoxyacetamide
CID 55550866
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-[(1R)-1-cyclopropylethyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 51547425
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 71684734

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 55551492) is N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is COc1ccc(CN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C2CC2)cc1.
What is the InChIKey of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is FTOBUXIOWUEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-14(16-8-9-16)24(12-15-6-10-17(32-2)11-7-15)20(27)13-25-22(28)18-4-3-5-19(26(30)31)21(18)23(25)29/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 437.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55551492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).