[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

C18H20BrN3O2 — CID 1002532

IUPAC[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(Br)cc1CN1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-24-17-5-4-16(19)11-15(17)13-21-7-9-22(10-8-21)18(23)14-3-2-6-20-12-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyBLVSNGBZBMAAJV-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.81
Rot. Bonds4

About [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 1002532) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID1002532
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(Br)cc1CN1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-24-17-5-4-16(19)11-15(17)13-21-7-9-22(10-8-21)18(23)14-3-2-6-20-12-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyBLVSNGBZBMAAJV-UHFFFAOYSA-N
XLogP2.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366212
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 828762
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55686756
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
(4-methoxy-3-methylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802881
pyridin-4-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072126
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 1002532) is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone is COc1ccc(Br)cc1CN1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is BLVSNGBZBMAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-24-17-5-4-16(19)11-15(17)13-21-7-9-22(10-8-21)18(23)14-3-2-6-20-12-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 390.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 1002532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).