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

C21H27N3O3 — CID 4849232

IUPACmethyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H27N3O3/c1-15-19(21(26)27-3)16(2)22-20(15)18(25)14-24-11-9-23(10-12-24)13-17-7-5-4-6-8-17/h4-8,22H,9-14H2,1-3H3
InChIKeyNZCHXXWOIRZZRU-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.42
Rot. Bonds6

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

methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4849232) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4849232
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H27N3O3/c1-15-19(21(26)27-3)16(2)22-20(15)18(25)14-24-11-9-23(10-12-24)13-17-7-5-4-6-8-17/h4-8,22H,9-14H2,1-3H3
InChIKeyNZCHXXWOIRZZRU-UHFFFAOYSA-N
XLogP2.42
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78845979
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591527
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
methyl 2,4-dimethyl-5-[2-(2-phenylpyrrolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18137779
methyl 2,4-dimethyl-5-[2-[(2S)-2-phenylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 41456256
methyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2490660
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 17409445
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994177
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4849232) is methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NZCHXXWOIRZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-19(21(26)27-3)16(2)22-20(15)18(25)14-24-11-9-23(10-12-24)13-17-7-5-4-6-8-17/h4-8,22H,9-14H2,1-3H3.
What are the key properties of methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4849232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).