[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C24H29N3O6 — CID 41407843

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H29N3O6/c1-17-10-13-26(14-11-17)21-8-5-19(15-22(21)27(30)31)24(29)33-16-23(28)25-12-9-18-3-6-20(32-2)7-4-18/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,28)
InChIKeyUVSDMPRUYYVONB-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.36
Rot. Bonds9

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 41407843) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID41407843
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H29N3O6/c1-17-10-13-26(14-11-17)21-8-5-19(15-22(21)27(30)31)24(29)33-16-23(28)25-12-9-18-3-6-20(32-2)7-4-18/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,28)
InChIKeyUVSDMPRUYYVONB-UHFFFAOYSA-N
XLogP3.36
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4567422
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407742
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3558902
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5239138
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5007783

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 41407843) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is COc1ccc(CCNC(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is UVSDMPRUYYVONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-17-10-13-26(14-11-17)21-8-5-19(15-22(21)27(30)31)24(29)33-16-23(28)25-12-9-18-3-6-20(32-2)7-4-18/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,28).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 455.51 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 41407843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).