2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C18H19BrN4O — CID 134031993

IUPAC2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Br)cc1CN1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C18H19BrN4O/c1-24-17-5-4-16(19)11-15(17)13-22-7-9-23(10-8-22)18-14(12-20)3-2-6-21-18/h2-6,11H,7-10,13H2,1H3
InChIKeyGMQPXPZEMBNMTQ-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.05
Rot. Bonds4

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

2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 134031993) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID134031993
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Br)cc1CN1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C18H19BrN4O/c1-24-17-5-4-16(19)11-15(17)13-22-7-9-23(10-8-22)18-14(12-20)3-2-6-21-18/h2-6,11H,7-10,13H2,1H3
InChIKeyGMQPXPZEMBNMTQ-UHFFFAOYSA-N
XLogP3.05
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031869
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
CID 122157758
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291
2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829218
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1002532
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423608
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 134031993) is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc(Br)cc1CN1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GMQPXPZEMBNMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-24-17-5-4-16(19)11-15(17)13-22-7-9-23(10-8-22)18-14(12-20)3-2-6-21-18/h2-6,11H,7-10,13H2,1H3.
What are the key properties of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 387.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134031993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).