N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C19H17N3O6 — CID 41476438

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H17N3O6/c1-20(10-12-3-6-14(28-2)7-4-12)17(23)11-21-18(24)15-8-5-13(22(26)27)9-16(15)19(21)25/h3-9H,10-11H2,1-2H3
InChIKeyHKGOUKVRHFQEJU-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.86
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 41476438) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID41476438
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H17N3O6/c1-20(10-12-3-6-14(28-2)7-4-12)17(23)11-21-18(24)15-8-5-13(22(26)27)9-16(15)19(21)25/h3-9H,10-11H2,1-2H3
InChIKeyHKGOUKVRHFQEJU-UHFFFAOYSA-N
XLogP1.86
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.86
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

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
CID 9281547
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4820736
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566464
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 46613597

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 41476438) is N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is COc1ccc(CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is HKGOUKVRHFQEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-20(10-12-3-6-14(28-2)7-4-12)17(23)11-21-18(24)15-8-5-13(22(26)27)9-16(15)19(21)25/h3-9H,10-11H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 383.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 41476438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).