ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate

C15H21BrN2O3 — CID 2846055

IUPACethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(Br)ccc2OC)CC1
InChIInChI=1S/C15H21BrN2O3/c1-3-21-15(19)18-8-6-17(7-9-18)11-12-10-13(16)4-5-14(12)20-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyVOVNDISXJONPKD-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 2846055) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID2846055
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nameethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(Br)ccc2OC)CC1
InChIInChI=1S/C15H21BrN2O3/c1-3-21-15(19)18-8-6-17(7-9-18)11-12-10-13(16)4-5-14(12)20-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyVOVNDISXJONPKD-UHFFFAOYSA-N
XLogP2.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1002532
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
1-[(5-bromo-2-methoxyphenyl)methyl]-4,4-diethylpiperidine
CID 63456682
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate (CID 2846055) is ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(Br)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is VOVNDISXJONPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-21-15(19)18-8-6-17(7-9-18)11-12-10-13(16)4-5-14(12)20-2/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2846055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).