2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde

C28H43NO6 — CID 154508269

IUPAC2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde
SMILESCOC1=CC(CC=O)C(CCCN(C)CCc2ccc(OC)c(OC)c2)(C(C)C)C(OC)=C1OC
InChIInChI=1S/C28H43NO6/c1-20(2)28(22(13-17-30)19-25(33-6)26(34-7)27(28)35-8)14-9-15-29(3)16-12-21-10-11-23(31-4)24(18-21)32-5/h10-11,17-20,22H,9,12-16H2,1-8H3
InChIKeySNABMMRWPPWHQK-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.85
Rot. Bonds15

About 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde

2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde (PubChem CID 154508269) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde
PubChem CID154508269
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde
SMILESCOC1=CC(CC=O)C(CCCN(C)CCc2ccc(OC)c(OC)c2)(C(C)C)C(OC)=C1OC
InChIInChI=1S/C28H43NO6/c1-20(2)28(22(13-17-30)19-25(33-6)26(34-7)27(28)35-8)14-9-15-29(3)16-12-21-10-11-23(31-4)24(18-21)32-5/h10-11,17-20,22H,9,12-16H2,1-8H3
InChIKeySNABMMRWPPWHQK-UHFFFAOYSA-N
XLogP4.85
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723
3-[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 59815173
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde
CID 115223336
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
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride
CID 88642503
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methylphenyl)pentanenitrile
CID 4074809
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
CID 22758381

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde?
The IUPAC name of 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) is 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde?
The canonical SMILES for 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde is COC1=CC(CC=O)C(CCCN(C)CCc2ccc(OC)c(OC)c2)(C(C)C)C(OC)=C1OC.
What is the InChIKey of 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde?
The InChIKey is SNABMMRWPPWHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-20(2)28(22(13-17-30)19-25(33-6)26(34-7)27(28)35-8)14-9-15-29(3)16-12-21-10-11-23(31-4)24(18-21)32-5/h10-11,17-20,22H,9,12-16H2,1-8H3.
What are the key properties of 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde?
2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde has a molecular weight of 489.65 g/mol, XLogP of 4.85, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3,4,5-trimethoxy-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde is sourced from PubChem (CID 154508269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).