N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine

C34H37FN2O2 — CID 12070131

IUPACN-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine
SMILESCCN(CCOc1ccc(CC2c3ccc(OC)cc3CCN2c2ccc(F)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C34H37FN2O2/c1-3-36(25-27-7-5-4-6-8-27)21-22-39-31-15-9-26(10-16-31)23-34-33-18-17-32(38-2)24-28(33)19-20-37(34)30-13-11-29(35)12-14-30/h4-18,24,34H,3,19-23,25H2,1-2H3
InChIKeyCCPRRWKGXXJQCF-UHFFFAOYSA-N
MW524.68 g/mol
LogP7.08
Rot. Bonds11

About N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine

N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine (PubChem CID 12070131) has the molecular formula C34H37FN2O2 and a molecular weight of 524.68 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine
PubChem CID12070131
Molecular FormulaC34H37FN2O2
Molecular Weight524.68 g/mol
Exact Mass524.28
IUPAC NameN-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine
SMILESCCN(CCOc1ccc(CC2c3ccc(OC)cc3CCN2c2ccc(F)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C34H37FN2O2/c1-3-36(25-27-7-5-4-6-8-27)21-22-39-31-15-9-26(10-16-31)23-34-33-18-17-32(38-2)24-28(33)19-20-37(34)30-13-11-29(35)12-14-30/h4-18,24,34H,3,19-23,25H2,1-2H3
InChIKeyCCPRRWKGXXJQCF-UHFFFAOYSA-N
XLogP7.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine?
The IUPAC name of N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine (CID 12070131) is N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine.
What is the SMILES notation for N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine?
The canonical SMILES for N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine is CCN(CCOc1ccc(CC2c3ccc(OC)cc3CCN2c2ccc(F)cc2)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine?
The InChIKey is CCPRRWKGXXJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O2/c1-3-36(25-27-7-5-4-6-8-27)21-22-39-31-15-9-26(10-16-31)23-34-33-18-17-32(38-2)24-28(33)19-20-37(34)30-13-11-29(35)12-14-30/h4-18,24,34H,3,19-23,25H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine?
N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine has a molecular weight of 524.68 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine is sourced from PubChem (CID 12070131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).