1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

C18H22BrN3O — CID 1131781

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCOc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H22BrN3O/c1-23-18-3-2-16(12-17(18)19)14-22-10-8-21(9-11-22)13-15-4-6-20-7-5-15/h2-7,12H,8-11,13-14H2,1H3
InChIKeyKAXVYOMBQFNVRO-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.17
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 1131781) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
PubChem CID1131781
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCOc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H22BrN3O/c1-23-18-3-2-16(12-17(18)19)14-22-10-8-21(9-11-22)13-15-4-6-20-7-5-15/h2-7,12H,8-11,13-14H2,1H3
InChIKeyKAXVYOMBQFNVRO-UHFFFAOYSA-N
XLogP3.17
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 86785782
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 2880198

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (CID 1131781) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is COc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is KAXVYOMBQFNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-23-18-3-2-16(12-17(18)19)14-22-10-8-21(9-11-22)13-15-4-6-20-7-5-15/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 376.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 1131781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).