2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate

C24H24N2O6 — CID 135034315

IUPAC2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OC)c(C(=O)OC)cn1-c1ccccc1NCc1ccccc1
InChIInChI=1S/C24H24N2O6/c1-4-32-24(29)21-20(23(28)31-3)17(22(27)30-2)15-26(21)19-13-9-8-12-18(19)25-14-16-10-6-5-7-11-16/h5-13,15,25H,4,14H2,1-3H3
InChIKeyUKSJJAUGISGKLF-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.84
Rot. Bonds8

About 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate (PubChem CID 135034315) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate
PubChem CID135034315
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OC)c(C(=O)OC)cn1-c1ccccc1NCc1ccccc1
InChIInChI=1S/C24H24N2O6/c1-4-32-24(29)21-20(23(28)31-3)17(22(27)30-2)15-26(21)19-13-9-8-12-18(19)25-14-16-10-6-5-7-11-16/h5-13,15,25H,4,14H2,1-3H3
InChIKeyUKSJJAUGISGKLF-UHFFFAOYSA-N
XLogP3.84
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 162715184
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
CID 66397344
ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 2-[2-(benzylamino)phenoxy]-2-methylpropanoate
CID 70676553
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate (CID 135034315) is 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate is CCOC(=O)c1c(C(=O)OC)c(C(=O)OC)cn1-c1ccccc1NCc1ccccc1.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate?
The InChIKey is UKSJJAUGISGKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-4-32-24(29)21-20(23(28)31-3)17(22(27)30-2)15-26(21)19-13-9-8-12-18(19)25-14-16-10-6-5-7-11-16/h5-13,15,25H,4,14H2,1-3H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate has a molecular weight of 436.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135034315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).