3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline

C21H25N3 — CID 3068604

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline
SMILESCN1CCN(CC2Cc3ccccc3C(c3ccccc3)=N2)CC1
InChIInChI=1S/C21H25N3/c1-23-11-13-24(14-12-23)16-19-15-18-9-5-6-10-20(18)21(22-19)17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3
InChIKeySXZITRGKMWZNAX-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.70
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline

3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline (PubChem CID 3068604) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline
PubChem CID3068604
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline
SMILESCN1CCN(CC2Cc3ccccc3C(c3ccccc3)=N2)CC1
InChIInChI=1S/C21H25N3/c1-23-11-13-24(14-12-23)16-19-15-18-9-5-6-10-20(18)21(22-19)17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3
InChIKeySXZITRGKMWZNAX-UHFFFAOYSA-N
XLogP2.70
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
1-(2,2-Diphenylethyl)-4-ethylpiperazine
CID 2846208
1-Benzyl-4-[3-(3,4-dihydro-naphthalen-1-yl)-propyl]-piperazine
CID 11791902
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
2-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]-N,N-dimethylethanamine
CID 76318453
N-[2-(dimethylamino)ethyl]-N-[(2,6-dimethylphenyl)(phenyl)methylene]amine
CID 23723121
cis-Dimethyl-(2-methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-amine
CID 13457440
N~1~-[bis(2-methylphenyl)methylene]-N~3~,N~3~-dimethyl-1,3-propanediamine
CID 15945458
cis-C-(2-Methyl-1-piperidin-1-yl-cyclohexyl)-C-phenyl-methyleneamine
CID 44322201
(2s,5s)-2,5-Dibenzyl-1,4-dimethylpiperazine
CID 14831650
N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)ethanamine
CID 12387866

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline (CID 3068604) is 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline is CN1CCN(CC2Cc3ccccc3C(c3ccccc3)=N2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline?
The InChIKey is SXZITRGKMWZNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-23-11-13-24(14-12-23)16-19-15-18-9-5-6-10-20(18)21(22-19)17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline?
3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline has a molecular weight of 319.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 3068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).