2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H28N2O6 — CID 9487379

IUPAC2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1
InChIInChI=1S/C22H28N2O6/c1-13(2)30-21(26)19-15(4)20(24-16(19)5)22(27)29-12-18(25)23-9-10-28-17-8-6-7-14(3)11-17/h6-8,11,13,24H,9-10,12H2,1-5H3,(H,23,25)
InChIKeyKRPOPKCBDKUMTJ-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.86
Rot. Bonds9

About 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 9487379) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID9487379
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1
InChIInChI=1S/C22H28N2O6/c1-13(2)30-21(26)19-15(4)20(24-16(19)5)22(27)29-12-18(25)23-9-10-28-17-8-6-7-14(3)11-17/h6-8,11,13,24H,9-10,12H2,1-5H3,(H,23,25)
InChIKeyKRPOPKCBDKUMTJ-UHFFFAOYSA-N
XLogP2.86
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487982
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
2-O-[2-(tert-butylamino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508633
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970024
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40688476
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 9487379) is 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1cccc(OCCNC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1.
What is the InChIKey of 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KRPOPKCBDKUMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-13(2)30-21(26)19-15(4)20(24-16(19)5)22(27)29-12-18(25)23-9-10-28-17-8-6-7-14(3)11-17/h6-8,11,13,24H,9-10,12H2,1-5H3,(H,23,25).
What are the key properties of 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 416.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 9487379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).