ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate

C21H23BrN2O4 — CID 30687965

IUPACethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2OCc2cccc(Br)c2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-2-27-21(26)24-12-10-23(11-13-24)20(25)18-8-3-4-9-19(18)28-15-16-6-5-7-17(22)14-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyBWLPLCUWTVOTOQ-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate (PubChem CID 30687965) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate
PubChem CID30687965
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Nameethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2OCc2cccc(Br)c2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-2-27-21(26)24-12-10-23(11-13-24)20(25)18-8-3-4-9-19(18)28-15-16-6-5-7-17(22)14-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyBWLPLCUWTVOTOQ-UHFFFAOYSA-N
XLogP3.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-bromophenyl)methoxy]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38909487
1-[2-[(3-bromophenyl)methoxy]benzoyl]piperidine-4-carboxamide
CID 31302458
2-[(3-bromophenyl)methoxy]-N-methoxybenzamide
CID 33104537
(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(3-methylphenyl)methoxy]phenyl]methanone
CID 43057730
2-[(3-bromophenyl)methoxy]-1-(2-ethoxyphenyl)ethanone
CID 82808702
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
[1-[2-[(3-methylphenyl)methoxy]benzoyl]piperidin-4-yl]-phenylmethanone
CID 24686333
ethyl 4-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 106955208

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate (CID 30687965) is ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2OCc2cccc(Br)c2)CC1.
What is the InChIKey of ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate?
The InChIKey is BWLPLCUWTVOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-2-27-21(26)24-12-10-23(11-13-24)20(25)18-8-3-4-9-19(18)28-15-16-6-5-7-17(22)14-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 30687965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).