ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

C20H30N4O5 — CID 43038546

IUPACethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1C
InChIInChI=1S/C20H30N4O5/c1-4-29-20(27)17-14(2)18(21-15(17)3)19(26)24-7-5-23(6-8-24)16(25)13-22-9-11-28-12-10-22/h21H,4-13H2,1-3H3
InChIKeyRUPJZZCXTSEOGF-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.42
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 43038546) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID43038546
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nameethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1C
InChIInChI=1S/C20H30N4O5/c1-4-29-20(27)17-14(2)18(21-15(17)3)19(26)24-7-5-23(6-8-24)16(25)13-22-9-11-28-12-10-22/h21H,4-13H2,1-3H3
InChIKeyRUPJZZCXTSEOGF-UHFFFAOYSA-N
XLogP0.42
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 43038546) is ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is RUPJZZCXTSEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-4-29-20(27)17-14(2)18(21-15(17)3)19(26)24-7-5-23(6-8-24)16(25)13-22-9-11-28-12-10-22/h21H,4-13H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 43038546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).