6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde

C25H38N2O6 — CID 130413003

IUPAC6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde
SMILESCCCC(C)(C)C(=O)C(=O)N1C(C=O)CCCC1CNCCOc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H38N2O6/c1-6-12-25(2,3)23(29)24(30)27-18(8-7-9-19(27)17-28)16-26-13-14-33-20-10-11-21(31-4)22(15-20)32-5/h10-11,15,17-19,26H,6-9,12-14,16H2,1-5H3
InChIKeyKLVBGJYUOLLLQX-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.02
Rot. Bonds13

About 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde

6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde (PubChem CID 130413003) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde
PubChem CID130413003
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde
SMILESCCCC(C)(C)C(=O)C(=O)N1C(C=O)CCCC1CNCCOc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H38N2O6/c1-6-12-25(2,3)23(29)24(30)27-18(8-7-9-19(27)17-28)16-26-13-14-33-20-10-11-21(31-4)22(15-20)32-5/h10-11,15,17-19,26H,6-9,12-14,16H2,1-5H3
InChIKeyKLVBGJYUOLLLQX-UHFFFAOYSA-N
XLogP3.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione
CID 71663140
3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid
CID 103236004
N-(cyclopentylmethyl)-2-(3,4-dimethylphenoxy)ethanamine
CID 62571201
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344
(Z)-N-[2-(3,4-dimethoxyphenoxy)ethyl]-4-trimethylsilylbut-2-en-1-amine
CID 90054588
N-[[2-(2,5-dimethoxyphenyl)cyclopentyl]methyl]propan-1-amine
CID 81033055
2-(4-tert-butylphenoxy)-N-(cyclohexylmethyl)ethanamine
CID 60664263
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583
4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde
CID 134853385
[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate
CID 19804102
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-methoxy-4-propoxyphenyl)methyl]methanamine
CID 29241785
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde?
The IUPAC name of 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde (CID 130413003) is 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde?
The canonical SMILES for 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde is CCCC(C)(C)C(=O)C(=O)N1C(C=O)CCCC1CNCCOc1ccc(OC)c(OC)c1.
What is the InChIKey of 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde?
The InChIKey is KLVBGJYUOLLLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-6-12-25(2,3)23(29)24(30)27-18(8-7-9-19(27)17-28)16-26-13-14-33-20-10-11-21(31-4)22(15-20)32-5/h10-11,15,17-19,26H,6-9,12-14,16H2,1-5H3.
What are the key properties of 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde?
6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde has a molecular weight of 462.59 g/mol, XLogP of 3.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 130413003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).