1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

C19H31N3 — CID 112721608

IUPAC1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCC1c2ccc(CN3CCN(C)CC3)cc2CCN1CC
InChIInChI=1S/C19H31N3/c1-4-19-18-7-6-16(14-17(18)8-9-22(19)5-2)15-21-12-10-20(3)11-13-21/h6-7,14,19H,4-5,8-13,15H2,1-3H3
InChIKeyYMGMIJANVCDYIQ-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.76
Rot. Bonds4

About 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 112721608) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID112721608
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCC1c2ccc(CN3CCN(C)CC3)cc2CCN1CC
InChIInChI=1S/C19H31N3/c1-4-19-18-7-6-16(14-17(18)8-9-22(19)5-2)15-21-12-10-20(3)11-13-21/h6-7,14,19H,4-5,8-13,15H2,1-3H3
InChIKeyYMGMIJANVCDYIQ-UHFFFAOYSA-N
XLogP2.76
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721605
4-[(2-ethyl-1-propyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721612
2-ethyl-6-(piperazin-1-ylmethyl)-1-propyl-3,4-dihydro-1H-isoquinoline
CID 83956680
2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 112721593
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
(2-ethyl-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol
CID 83956657
3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 112721951
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776130
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 112721608) is 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is CCC1c2ccc(CN3CCN(C)CC3)cc2CCN1CC.
What is the InChIKey of 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YMGMIJANVCDYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-4-19-18-7-6-16(14-17(18)8-9-22(19)5-2)15-21-12-10-20(3)11-13-21/h6-7,14,19H,4-5,8-13,15H2,1-3H3.
What are the key properties of 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112721608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).