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

C20H27ClN4O4 — CID 168561092

IUPACmethyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCN1CCN(c2c(Cl)cccc2NC2=C(C(=O)OC)CN(CCO)C2=O)CC1
InChIInChI=1S/C20H27ClN4O4/c1-3-23-7-9-24(10-8-23)18-15(21)5-4-6-16(18)22-17-14(20(28)29-2)13-25(11-12-26)19(17)27/h4-6,22,26H,3,7-13H2,1-2H3
InChIKeyANIXBRZNQSCNEL-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.16
Rot. Bonds7

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

methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561092) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561092
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Namemethyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCN1CCN(c2c(Cl)cccc2NC2=C(C(=O)OC)CN(CCO)C2=O)CC1
InChIInChI=1S/C20H27ClN4O4/c1-3-23-7-9-24(10-8-23)18-15(21)5-4-6-16(18)22-17-14(20(28)29-2)13-25(11-12-26)19(17)27/h4-6,22,26H,3,7-13H2,1-2H3
InChIKeyANIXBRZNQSCNEL-UHFFFAOYSA-N
XLogP1.16
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 168563493
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(3-chloro-2-propan-2-ylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565573
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564382
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562923
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561092) is methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCN1CCN(c2c(Cl)cccc2NC2=C(C(=O)OC)CN(CCO)C2=O)CC1.
What is the InChIKey of methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ANIXBRZNQSCNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-3-23-7-9-24(10-8-23)18-15(21)5-4-6-16(18)22-17-14(20(28)29-2)13-25(11-12-26)19(17)27/h4-6,22,26H,3,7-13H2,1-2H3.
What are the key properties of methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).