1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine

C21H24Cl2N2O — CID 67556712

IUPAC1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
SMILESClc1ccc(C(CC2OCCc3ccccc32)N2CCNCC2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O/c22-18-6-5-16(13-19(18)23)20(25-10-8-24-9-11-25)14-21-17-4-2-1-3-15(17)7-12-26-21/h1-6,13,20-21,24H,7-12,14H2
InChIKeyLAQVQDMQHDJZIL-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.64
Rot. Bonds4

About 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine

1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine (PubChem CID 67556712) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
PubChem CID67556712
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
SMILESClc1ccc(C(CC2OCCc3ccccc32)N2CCNCC2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O/c22-18-6-5-16(13-19(18)23)20(25-10-8-24-9-11-25)14-21-17-4-2-1-3-15(17)7-12-26-21/h1-6,13,20-21,24H,7-12,14H2
InChIKeyLAQVQDMQHDJZIL-UHFFFAOYSA-N
XLogP4.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
CID 67555314
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine
CID 67555661
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine
CID 67556192
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
1-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 115809497
1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
CID 3802587
1-[(1R)-1-(3-chloro-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171289842
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171163456
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168859

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine (CID 67556712) is 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine is Clc1ccc(C(CC2OCCc3ccccc32)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
The InChIKey is LAQVQDMQHDJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c22-18-6-5-16(13-19(18)23)20(25-10-8-24-9-11-25)14-21-17-4-2-1-3-15(17)7-12-26-21/h1-6,13,20-21,24H,7-12,14H2.
What are the key properties of 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine has a molecular weight of 391.34 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine is sourced from PubChem (CID 67556712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).