ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate

C20H34N4O3 — CID 53090703

IUPACethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)NCCN2CCN(C)CC2)n(C)c1C
InChIInChI=1S/C20H34N4O3/c1-6-27-20(26)19-15(2)17(23(5)16(19)3)7-8-18(25)21-9-10-24-13-11-22(4)12-14-24/h6-14H2,1-5H3,(H,21,25)
InChIKeyDWTZBTUQLUJTHB-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.11
Rot. Bonds8

About ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate

ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate (PubChem CID 53090703) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate
PubChem CID53090703
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nameethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)NCCN2CCN(C)CC2)n(C)c1C
InChIInChI=1S/C20H34N4O3/c1-6-27-20(26)19-15(2)17(23(5)16(19)3)7-8-18(25)21-9-10-24-13-11-22(4)12-14-24/h6-14H2,1-5H3,(H,21,25)
InChIKeyDWTZBTUQLUJTHB-UHFFFAOYSA-N
XLogP1.11
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-(cyclopropylamino)-3-oxopropyl]-1,2,4-trimethylpyrrole-3-carboxylate
CID 53008706
ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53090629
ethyl 5-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,2,4-trimethylpyrrole-3-carboxylate
CID 53008709
ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate
CID 95074932
ethane;ethyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 156869233
ethane;4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 170620948
3-(4-methylpiperazin-1-yl)-N-propylpropanamide
CID 109011333
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43953928
3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid
CID 62230217
2-(methylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 60925043
ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 143553269
N-butyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109012187

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate (CID 53090703) is ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)NCCN2CCN(C)CC2)n(C)c1C.
What is the InChIKey of ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate?
The InChIKey is DWTZBTUQLUJTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-6-27-20(26)19-15(2)17(23(5)16(19)3)7-8-18(25)21-9-10-24-13-11-22(4)12-14-24/h6-14H2,1-5H3,(H,21,25).
What are the key properties of ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate?
ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate is sourced from PubChem (CID 53090703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).