[4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate

C19H20N2O8 — CID 3287045

IUPAC[4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate
SMILESCOc1ccc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O8/c1-12(22)20-10-13-4-7-17(18(8-13)27-3)29-19(23)28-11-14-5-6-15(26-2)9-16(14)21(24)25/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeySOQOQIMTJHQSJY-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.96
Rot. Bonds8

About [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate

[4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate (PubChem CID 3287045) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name[4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate
PubChem CID3287045
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name[4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate
SMILESCOc1ccc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O8/c1-12(22)20-10-13-4-7-17(18(8-13)27-3)29-19(23)28-11-14-5-6-15(26-2)9-16(14)21(24)25/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeySOQOQIMTJHQSJY-UHFFFAOYSA-N
XLogP2.96
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-Dimethoxy-2-nitrophenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 271292
[4-(Acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate
CID 4305878
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethyl)-amine
CID 12004525
(4,5-Dimethoxy-2-nitro-benzyl)-phenyl-amine
CID 17367811
(4-Methoxy-benzyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethyl)-amine
CID 17367844
(3,4-Dimethoxy-benzyl)-(2-nitro-benzyl)-amine
CID 24747125
(1,3-Benzodioxol-5-ylmethyl)(4,5-dimethoxy-2-nitrobenzyl)amine
CID 871513
2-(2-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 1723513
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 271291
1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine
CID 751127
Cambridge id 5525286
CID 2163276
2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 2249669

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate?
The IUPAC name of [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate (CID 3287045) is [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate.
What is the SMILES notation for [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate?
The canonical SMILES for [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate is COc1ccc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate?
The InChIKey is SOQOQIMTJHQSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8/c1-12(22)20-10-13-4-7-17(18(8-13)27-3)29-19(23)28-11-14-5-6-15(26-2)9-16(14)21(24)25/h4-9H,10-11H2,1-3H3,(H,20,22).
What are the key properties of [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate?
[4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate has a molecular weight of 404.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate is sourced from PubChem (CID 3287045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).