1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C21H22Cl3NO3 — CID 14306385

IUPAC1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21Cl2NO3.ClH/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)27-13-12-24-11-1-2-17(14-24)21(25)26;/h2-10,20H,1,11-14H2,(H,25,26);1H
InChIKeyYTJDBCQDWJRPQH-UHFFFAOYSA-N
MW442.77 g/mol
LogP5.24
Rot. Bonds7

About 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 14306385) has the molecular formula C21H22Cl3NO3 and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID14306385
Molecular FormulaC21H22Cl3NO3
Molecular Weight442.77 g/mol
Exact Mass441.07
IUPAC Name1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21Cl2NO3.ClH/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)27-13-12-24-11-1-2-17(14-24)21(25)26;/h2-10,20H,1,11-14H2,(H,25,26);1H
InChIKeyYTJDBCQDWJRPQH-UHFFFAOYSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 14306385) is 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is YTJDBCQDWJRPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3.ClH/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)27-13-12-24-11-1-2-17(14-24)21(25)26;/h2-10,20H,1,11-14H2,(H,25,26);1H.
What are the key properties of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 442.77 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 14306385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).