ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate

C21H27ClN4O6 — CID 168563493

IUPACethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NC2=C(C(=O)OC)CN(CCO)C2=O)CC1
InChIInChI=1S/C21H27ClN4O6/c1-3-32-21(30)25-9-7-24(8-10-25)18-15(22)5-4-6-16(18)23-17-14(20(29)31-2)13-26(11-12-27)19(17)28/h4-6,23,27H,3,7-13H2,1-2H3
InChIKeyLPEULJCCIPUPTC-UHFFFAOYSA-N
MW466.92 g/mol
LogP1.29
Rot. Bonds7

About ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 168563493) has the molecular formula C21H27ClN4O6 and a molecular weight of 466.92 g/mol. Its IUPAC name is ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID168563493
Molecular FormulaC21H27ClN4O6
Molecular Weight466.92 g/mol
Exact Mass466.16
IUPAC Nameethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NC2=C(C(=O)OC)CN(CCO)C2=O)CC1
InChIInChI=1S/C21H27ClN4O6/c1-3-32-21(30)25-9-7-24(8-10-25)18-15(22)5-4-6-16(18)23-17-14(20(29)31-2)13-26(11-12-27)19(17)28/h4-6,23,27H,3,7-13H2,1-2H3
InChIKeyLPEULJCCIPUPTC-UHFFFAOYSA-N
XLogP1.29
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561092
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
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565133
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 168563493) is ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(Cl)cccc2NC2=C(C(=O)OC)CN(CCO)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LPEULJCCIPUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O6/c1-3-32-21(30)25-9-7-24(8-10-25)18-15(22)5-4-6-16(18)23-17-14(20(29)31-2)13-26(11-12-27)19(17)28/h4-6,23,27H,3,7-13H2,1-2H3.
What are the key properties of ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 466.92 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168563493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).