ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C28H33N3O3 — CID 5166366

IUPACethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIInChI=1S/C28H33N3O3/c1-4-34-28(33)25-20(2)26(29-21(25)3)24(32)19-30-15-17-31(18-16-30)27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,27,29H,4,15-19H2,1-3H3
InChIKeyLWEYWVRPZZYGFN-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.40
Rot. Bonds8

About ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5166366) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5166366
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Nameethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIInChI=1S/C28H33N3O3/c1-4-34-28(33)25-20(2)26(29-21(25)3)24(32)19-30-15-17-31(18-16-30)27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,27,29H,4,15-19H2,1-3H3
InChIKeyLWEYWVRPZZYGFN-UHFFFAOYSA-N
XLogP4.40
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526600
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 71902980
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8691563
ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41420569
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 56526521

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5166366) is ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C.
What is the InChIKey of ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LWEYWVRPZZYGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-34-28(33)25-20(2)26(29-21(25)3)24(32)19-30-15-17-31(18-16-30)27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,27,29H,4,15-19H2,1-3H3.
What are the key properties of ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5166366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).