ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate

C21H28ClN3O4 — CID 166517136

IUPACethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1NCc1ccc(Cl)c(NCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28ClN3O4/c1-6-28-20(27)19-18(13(2)10-24-19)25-11-14-7-8-15(22)16(9-14)23-12-17(26)29-21(3,4)5/h7-10,23-25H,6,11-12H2,1-5H3
InChIKeyJFOYPZVYKVZVOM-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.52
Rot. Bonds8

About ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate

ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166517136) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID166517136
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nameethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1NCc1ccc(Cl)c(NCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28ClN3O4/c1-6-28-20(27)19-18(13(2)10-24-19)25-11-14-7-8-15(22)16(9-14)23-12-17(26)29-21(3,4)5/h7-10,23-25H,6,11-12H2,1-5H3
InChIKeyJFOYPZVYKVZVOM-UHFFFAOYSA-N
XLogP4.52
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate (CID 166517136) is ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1NCc1ccc(Cl)c(NCC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JFOYPZVYKVZVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-6-28-20(27)19-18(13(2)10-24-19)25-11-14-7-8-15(22)16(9-14)23-12-17(26)29-21(3,4)5/h7-10,23-25H,6,11-12H2,1-5H3.
What are the key properties of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methylamino]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).