N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline

C26H38N2O4 — CID 142915173

IUPACN-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline
SMILESCCN(Cc1ccc(OCCN(C)C[C@H]2CCCO2)cc1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H38N2O4/c1-6-28(22-10-12-25(29-4)26(17-22)30-5)18-21-9-11-23(16-20(21)2)32-15-13-27(3)19-24-8-7-14-31-24/h9-12,16-17,24H,6-8,13-15,18-19H2,1-5H3/t24-/m1/s1
InChIKeyXHWFELMXPRFFOK-XMMPIXPASA-N
MW442.60 g/mol
LogP4.53
Rot. Bonds12

About N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline

N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline (PubChem CID 142915173) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline
PubChem CID142915173
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC NameN-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline
SMILESCCN(Cc1ccc(OCCN(C)C[C@H]2CCCO2)cc1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H38N2O4/c1-6-28(22-10-12-25(29-4)26(17-22)30-5)18-21-9-11-23(16-20(21)2)32-15-13-27(3)19-24-8-7-14-31-24/h9-12,16-17,24H,6-8,13-15,18-19H2,1-5H3/t24-/m1/s1
InChIKeyXHWFELMXPRFFOK-XMMPIXPASA-N
XLogP4.53
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)-N-methyl-N-(oxan-2-ylmethyl)ethanamine
CID 91834866
N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline
CID 142915178
(6R)-6-[2-[ethyl-[[4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023123
4-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]aniline
CID 61431012
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
2-[4-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]phenyl]ethanethioamide
CID 61432522
N-methyl-2-[3-(methylaminomethyl)phenoxy]-N-(oxolan-2-ylmethyl)ethanamine
CID 62436955
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3,4-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42428933
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
2-methoxy-4-N-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 63672016
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-methoxyaniline
CID 107208296

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline?
The IUPAC name of N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline (CID 142915173) is N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline?
The canonical SMILES for N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline is CCN(Cc1ccc(OCCN(C)C[C@H]2CCCO2)cc1C)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline?
The InChIKey is XHWFELMXPRFFOK-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38N2O4/c1-6-28(22-10-12-25(29-4)26(17-22)30-5)18-21-9-11-23(16-20(21)2)32-15-13-27(3)19-24-8-7-14-31-24/h9-12,16-17,24H,6-8,13-15,18-19H2,1-5H3/t24-/m1/s1.
What are the key properties of N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline?
N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline has a molecular weight of 442.60 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline is sourced from PubChem (CID 142915173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).