methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C15H21N5O2 — CID 120912318

IUPACmethyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCNCC2c2nccn2C)[nH]1
InChIInChI=1S/C15H21N5O2/c1-19-7-6-17-14(19)13-9-16-5-8-20(13)10-11-3-4-12(18-11)15(21)22-2/h3-4,6-7,13,16,18H,5,8-10H2,1-2H3
InChIKeyHNMRDPQWQCWTJI-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.68
Rot. Bonds4

About methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 120912318) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID120912318
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Namemethyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCNCC2c2nccn2C)[nH]1
InChIInChI=1S/C15H21N5O2/c1-19-7-6-17-14(19)13-9-16-5-8-20(13)10-11-3-4-12(18-11)15(21)22-2/h3-4,6-7,13,16,18H,5,8-10H2,1-2H3
InChIKeyHNMRDPQWQCWTJI-UHFFFAOYSA-N
XLogP0.68
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120768227
N-[4-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]phenyl]acetamide;hydrochloride
CID 120911721
1-[(4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120869959
N-cyclopentyl-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide;hydrochloride
CID 120871110
N-cycloheptyl-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 120870391
N-[(4-methoxyphenyl)methyl]-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 120871315
1-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120911740
N-ethyl-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide;hydrochloride
CID 120967367
1-[(3-methoxythiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912331
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-pyridin-4-ylacetamide
CID 120870641
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120870987
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-propylacetamide
CID 120870905

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 120912318) is methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CN2CCNCC2c2nccn2C)[nH]1.
What is the InChIKey of methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is HNMRDPQWQCWTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-19-7-6-17-14(19)13-9-16-5-8-20(13)10-11-3-4-12(18-11)15(21)22-2/h3-4,6-7,13,16,18H,5,8-10H2,1-2H3.
What are the key properties of methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 120912318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).