methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C19H27N3O6 — CID 168563593

IUPACmethyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(O)C(CO)N(C)C)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C19H27N3O6/c1-21(2)15(11-24)17(25)12-4-6-13(7-5-12)20-16-14(19(27)28-3)10-22(8-9-23)18(16)26/h4-7,15,17,20,23-25H,8-11H2,1-3H3
InChIKeyNVNDBIVUZKVSJO-UHFFFAOYSA-N
MW393.44 g/mol
LogP-0.68
Rot. Bonds9

About methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563593) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563593
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namemethyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(O)C(CO)N(C)C)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C19H27N3O6/c1-21(2)15(11-24)17(25)12-4-6-13(7-5-12)20-16-14(19(27)28-3)10-22(8-9-23)18(16)26/h4-7,15,17,20,23-25H,8-11H2,1-3H3
InChIKeyNVNDBIVUZKVSJO-UHFFFAOYSA-N
XLogP-0.68
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 4-[4-(dimethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561272
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563593) is methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(O)C(CO)N(C)C)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NVNDBIVUZKVSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-21(2)15(11-24)17(25)12-4-6-13(7-5-12)20-16-14(19(27)28-3)10-22(8-9-23)18(16)26/h4-7,15,17,20,23-25H,8-11H2,1-3H3.
What are the key properties of methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of -0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).