2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride

C18H22ClN3O3 — CID 47002327

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2CCN(c3ncccc3C(=O)O)CC2)cc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-24-15-6-4-14(5-7-15)13-20-9-11-21(12-10-20)17-16(18(22)23)3-2-8-19-17;/h2-8H,9-13H2,1H3,(H,22,23);1H
InChIKeyCBRFKYGOMFUPMJ-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 47002327) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride
PubChem CID47002327
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2CCN(c3ncccc3C(=O)O)CC2)cc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-24-15-6-4-14(5-7-15)13-20-9-11-21(12-10-20)17-16(18(22)23)3-2-8-19-17;/h2-8H,9-13H2,1H3,(H,22,23);1H
InChIKeyCBRFKYGOMFUPMJ-UHFFFAOYSA-N
XLogP2.53
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride (CID 47002327) is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride is COc1ccc(CN2CCN(c3ncccc3C(=O)O)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is CBRFKYGOMFUPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-24-15-6-4-14(5-7-15)13-20-9-11-21(12-10-20)17-16(18(22)23)3-2-8-19-17;/h2-8H,9-13H2,1H3,(H,22,23);1H.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride?
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 47002327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).