[3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate

C24H28N4O6 — CID 15157517

IUPAC[3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1
InChIInChI=1S/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31)
InChIKeyWLLAZGPHIJSNGO-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.60
Rot. Bonds11

About [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 15157517) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID15157517
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name[3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1
InChIInChI=1S/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31)
InChIKeyWLLAZGPHIJSNGO-UHFFFAOYSA-N
XLogP3.60
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate (CID 15157517) is [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate is CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1.
What is the InChIKey of [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is WLLAZGPHIJSNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31).
What are the key properties of [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 468.51 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethyl-[5-(5-nitro-1,3-dioxoisoindol-2-yl)pentyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 15157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).