benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride

C22H25Cl2NO2 — CID 14182271

IUPACbenzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
SMILESCCCN1CCC(c2ccc(Cl)cc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIInChI=1S/C22H24ClNO2.ClH/c1-2-13-24-14-12-20(18-8-10-19(23)11-9-18)21(15-24)22(25)26-16-17-6-4-3-5-7-17;/h3-11H,2,12-16H2,1H3;1H
InChIKeyWYBSAZVWFRDUJA-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.37
Rot. Bonds6

About benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride

benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride (PubChem CID 14182271) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
PubChem CID14182271
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC Namebenzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
SMILESCCCN1CCC(c2ccc(Cl)cc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIInChI=1S/C22H24ClNO2.ClH/c1-2-13-24-14-12-20(18-8-10-19(23)11-9-18)21(15-24)22(25)26-16-17-6-4-3-5-7-17;/h3-11H,2,12-16H2,1H3;1H
InChIKeyWYBSAZVWFRDUJA-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Clemastine Fumarate
CID 5281069
4-[4-(Benzyloxy)piperidino]butyl-4-chlorobenzoate
CID 10135721
Clemastine fumarate salt
CID 9868848
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 14306385
4-[Bis(4-chlorophenyl)methoxy]-1-methylpiperidine
CID 24874575
Methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
CID 45265114
[2-[(Dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate
CID 4067863
Benzoic acid (3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-ylmethyl ester
CID 11186983
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 14182203
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 14182251
4-[Bis(4-chlorophenyl)methoxy]-1-butylpiperidine
CID 44404584
4-[(4-Chlorophenyl)(phenyl)methoxy]-1-methylpiperidine
CID 44404634

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride (CID 14182271) is benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride is CCCN1CCC(c2ccc(Cl)cc2)=C(C(=O)OCc2ccccc2)C1.Cl.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
The InChIKey is WYBSAZVWFRDUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2.ClH/c1-2-13-24-14-12-20(18-8-10-19(23)11-9-18)21(15-24)22(25)26-16-17-6-4-3-5-7-17;/h3-11H,2,12-16H2,1H3;1H.
What are the key properties of benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride has a molecular weight of 406.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorophenyl)-1-propyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 14182271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).