5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline

C31H38N2O3 — CID 69036632

IUPAC5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
SMILESCOc1ccc2c(c1)CCC(c1ccc(OC)cc1NCc1ccc(OCCN3CCCC3)cc1)C2
InChIInChI=1S/C31H38N2O3/c1-34-28-12-9-24-19-26(8-7-25(24)20-28)30-14-13-29(35-2)21-31(30)32-22-23-5-10-27(11-6-23)36-18-17-33-15-3-4-16-33/h5-6,9-14,20-21,26,32H,3-4,7-8,15-19,22H2,1-2H3
InChIKeyQNFKZEVYMGTVNO-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.06
Rot. Bonds10

About 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline

5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline (PubChem CID 69036632) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
PubChem CID69036632
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
SMILESCOc1ccc2c(c1)CCC(c1ccc(OC)cc1NCc1ccc(OCCN3CCCC3)cc1)C2
InChIInChI=1S/C31H38N2O3/c1-34-28-12-9-24-19-26(8-7-25(24)20-28)30-14-13-29(35-2)21-31(30)32-22-23-5-10-27(11-6-23)36-18-17-33-15-3-4-16-33/h5-6,9-14,20-21,26,32H,3-4,7-8,15-19,22H2,1-2H3
InChIKeyQNFKZEVYMGTVNO-UHFFFAOYSA-N
XLogP6.06
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
The IUPAC name of 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline (CID 69036632) is 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
The canonical SMILES for 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline is COc1ccc2c(c1)CCC(c1ccc(OC)cc1NCc1ccc(OCCN3CCCC3)cc1)C2.
What is the InChIKey of 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
The InChIKey is QNFKZEVYMGTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-34-28-12-9-24-19-26(8-7-25(24)20-28)30-14-13-29(35-2)21-31(30)32-22-23-5-10-27(11-6-23)36-18-17-33-15-3-4-16-33/h5-6,9-14,20-21,26,32H,3-4,7-8,15-19,22H2,1-2H3.
What are the key properties of 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline has a molecular weight of 486.66 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 69036632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).