2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde

C27H39NO5 — CID 173401723

IUPAC2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
SMILESCOc1ccc(CCN(C)CCCC(Oc2ccc(CC=O)cc2OC)C(C)C)cc1OC
InChIInChI=1S/C27H39NO5/c1-20(2)23(33-25-12-10-22(14-17-29)19-27(25)32-6)8-7-15-28(3)16-13-21-9-11-24(30-4)26(18-21)31-5/h9-12,17-20,23H,7-8,13-16H2,1-6H3
InChIKeyLVFHPRWTZDILBF-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.81
Rot. Bonds15

About 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde

2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde (PubChem CID 173401723) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
PubChem CID173401723
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
SMILESCOc1ccc(CCN(C)CCCC(Oc2ccc(CC=O)cc2OC)C(C)C)cc1OC
InChIInChI=1S/C27H39NO5/c1-20(2)23(33-25-12-10-22(14-17-29)19-27(25)32-6)8-7-15-28(3)16-13-21-9-11-24(30-4)26(18-21)31-5/h9-12,17-20,23H,7-8,13-16H2,1-6H3
InChIKeyLVFHPRWTZDILBF-UHFFFAOYSA-N
XLogP4.81
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile
CID 54176034
1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one
CID 71048275
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
CID 13195716
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methylphenyl)pentanenitrile
CID 4074809
2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde
CID 154508269

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde?
The IUPAC name of 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde (CID 173401723) is 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde?
The canonical SMILES for 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde is COc1ccc(CCN(C)CCCC(Oc2ccc(CC=O)cc2OC)C(C)C)cc1OC.
What is the InChIKey of 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde?
The InChIKey is LVFHPRWTZDILBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-20(2)23(33-25-12-10-22(14-17-29)19-27(25)32-6)8-7-15-28(3)16-13-21-9-11-24(30-4)26(18-21)31-5/h9-12,17-20,23H,7-8,13-16H2,1-6H3.
What are the key properties of 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde?
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde has a molecular weight of 457.61 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde is sourced from PubChem (CID 173401723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).