1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine

C23H25BrN2O — CID 4085464

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
SMILESCOc1ccc(Br)cc1CN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H25BrN2O/c1-27-23-10-9-21(24)15-20(23)17-26-13-11-25(12-14-26)16-19-7-4-6-18-5-2-3-8-22(18)19/h2-10,15H,11-14,16-17H2,1H3
InChIKeyDKHXUXAESZMWKC-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.93
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine

1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine (PubChem CID 4085464) has the molecular formula C23H25BrN2O and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
PubChem CID4085464
Molecular FormulaC23H25BrN2O
Molecular Weight425.37 g/mol
Exact Mass424.12
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
SMILESCOc1ccc(Br)cc1CN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H25BrN2O/c1-27-23-10-9-21(24)15-20(23)17-26-13-11-25(12-14-26)16-19-7-4-6-18-5-2-3-8-22(18)19/h2-10,15H,11-14,16-17H2,1H3
InChIKeyDKHXUXAESZMWKC-UHFFFAOYSA-N
XLogP4.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148381
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
1-[(5-bromo-2-methoxyphenyl)methyl]-4,4-diethylpiperidine
CID 63456682
2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
CID 78915730
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine (CID 4085464) is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine is COc1ccc(Br)cc1CN1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine?
The InChIKey is DKHXUXAESZMWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O/c1-27-23-10-9-21(24)15-20(23)17-26-13-11-25(12-14-26)16-19-7-4-6-18-5-2-3-8-22(18)19/h2-10,15H,11-14,16-17H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine?
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine has a molecular weight of 425.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine is sourced from PubChem (CID 4085464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).