methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C20H24ClN3O5 — CID 168562689

IUPACmethyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H24ClN3O5/c1-29-20(28)15-12-24(9-10-25)19(27)17(15)22-13-5-6-14(16(21)11-13)18(26)23-7-3-2-4-8-23/h5-6,11,22,25H,2-4,7-10,12H2,1H3
InChIKeyPUUQJQLJTFQACB-UHFFFAOYSA-N
MW421.88 g/mol
LogP1.64
Rot. Bonds6

About methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562689) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562689
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Namemethyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H24ClN3O5/c1-29-20(28)15-12-24(9-10-25)19(27)17(15)22-13-5-6-14(16(21)11-13)18(26)23-7-3-2-4-8-23/h5-6,11,22,25H,2-4,7-10,12H2,1H3
InChIKeyPUUQJQLJTFQACB-UHFFFAOYSA-N
XLogP1.64
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561040
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564965
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563800
methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564465
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562689) is methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is PUUQJQLJTFQACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-29-20(28)15-12-24(9-10-25)19(27)17(15)22-13-5-6-14(16(21)11-13)18(26)23-7-3-2-4-8-23/h5-6,11,22,25H,2-4,7-10,12H2,1H3.
What are the key properties of methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).