methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate

C19H25N3O4 — CID 168562256

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C3CCCNC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C19H25N3O4/c1-26-19(25)16-12-22(9-10-23)18(24)17(16)21-15-6-4-13(5-7-15)14-3-2-8-20-11-14/h4-7,14,20-21,23H,2-3,8-12H2,1H3
InChIKeyFOBBLRCDTGQXSV-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.83
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate (PubChem CID 168562256) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate
PubChem CID168562256
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C3CCCNC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C19H25N3O4/c1-26-19(25)16-12-22(9-10-23)18(24)17(16)21-15-6-4-13(5-7-15)14-3-2-8-20-11-14/h4-7,14,20-21,23H,2-3,8-12H2,1H3
InChIKeyFOBBLRCDTGQXSV-UHFFFAOYSA-N
XLogP0.83
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 66572298
3-(2-{3-[(4-Isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one
CID 24816932
Ethyl 2-(acetylamino)-3-(4-isopropylanilino)-3-oxopropanoate
CID 3775785
Methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 17526164
Ethyl 3-(benzylamino)-1-phenyl-2,5-dihydro-2-oxo-1h-pyrrole-4-carboxylate
CID 44204064
ethyl 4-anilino-1-(2-hydroxyethyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 44204167
ethyl 4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 44204269
ethyl 1-(2-hydroxyethyl)-4-(4-methylanilino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 44204370
ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 66572297
ethyl 5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 141537171
1-Piperidineacetamide, N-(4-cyclopentylphenyl)-N-ethyl-, (Z)-2-butenedioate (1:1)
CID 6448302
methyl 4-(benzylamino)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 44204459

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate (CID 168562256) is methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C3CCCNC3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate?
The InChIKey is FOBBLRCDTGQXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-26-19(25)16-12-22(9-10-23)18(24)17(16)21-15-6-4-13(5-7-15)14-3-2-8-20-11-14/h4-7,14,20-21,23H,2-3,8-12H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).