2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

C22H29N3 — CID 154455310

IUPAC2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCN(c2cccc3c2CCN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C22H29N3/c1-2-23-13-15-25(16-14-23)22-10-6-9-20-18-24(12-11-21(20)22)17-19-7-4-3-5-8-19/h3-10H,2,11-18H2,1H3
InChIKeyCVOCJCJGRRSQPC-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.39
Rot. Bonds4

About 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 154455310) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID154455310
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCN(c2cccc3c2CCN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C22H29N3/c1-2-23-13-15-25(16-14-23)22-10-6-9-20-18-24(12-11-21(20)22)17-19-7-4-3-5-8-19/h3-10H,2,11-18H2,1H3
InChIKeyCVOCJCJGRRSQPC-UHFFFAOYSA-N
XLogP3.39
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4,5-diethyl-3,6-dihydro-2H-pyridine
CID 70971463
1-benzyl-4-(2-butan-2-ylphenyl)piperazine
CID 143140326
ethane;2-ethyl-5-methyl-3,4-dihydro-1H-isoquinoline
CID 162382873
2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
CID 58157151
2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline
CID 90487760
ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
CID 143140351
4-[4-[(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine;propane
CID 143265481
2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole
CID 94778572
2-ethyl-5-propyl-3,4-dihydro-1H-isoquinoline
CID 143173694
(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)methanamine
CID 82581532
2-benzyl-8-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 45263090
[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methanamine
CID 145042907

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (CID 154455310) is 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is CCN1CCN(c2cccc3c2CCN(Cc2ccccc2)C3)CC1.
What is the InChIKey of 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CVOCJCJGRRSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-2-23-13-15-25(16-14-23)22-10-6-9-20-18-24(12-11-21(20)22)17-19-7-4-3-5-8-19/h3-10H,2,11-18H2,1H3.
What are the key properties of 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 335.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).