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

C21H27N3O4 — CID 5240566

IUPACethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIInChI=1S/C21H27N3O4/c1-5-28-21(26)19-14(2)18(15(3)22-19)20(25)24-12-10-23(11-13-24)16-8-6-7-9-17(16)27-4/h6-9,22H,5,10-13H2,1-4H3
InChIKeyBXVJMRKAQVCTAT-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5240566) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5240566
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIInChI=1S/C21H27N3O4/c1-5-28-21(26)19-14(2)18(15(3)22-19)20(25)24-12-10-23(11-13-24)16-8-6-7-9-17(16)27-4/h6-9,22H,5,10-13H2,1-4H3
InChIKeyBXVJMRKAQVCTAT-UHFFFAOYSA-N
XLogP2.78
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309
ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879074
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
ethyl 3,5-dimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)-1H-pyrrole-2-carboxylate
CID 43953848
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8691563
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5240566) is ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1C.
What is the InChIKey of ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BXVJMRKAQVCTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-28-21(26)19-14(2)18(15(3)22-19)20(25)24-12-10-23(11-13-24)16-8-6-7-9-17(16)27-4/h6-9,22H,5,10-13H2,1-4H3.
What are the key properties of ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5240566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).