N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine

C27H37NO4 — CID 70425736

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine
SMILESCCCC/C=C/c1cc2c(cc1CCCN(C)CCc1ccc(OC)c(OC)c1)OCO2
InChIInChI=1S/C27H37NO4/c1-5-6-7-8-10-22-18-26-27(32-20-31-26)19-23(22)11-9-15-28(2)16-14-21-12-13-24(29-3)25(17-21)30-4/h8,10,12-13,17-19H,5-7,9,11,14-16,20H2,1-4H3/b10-8+
InChIKeyMKSFLWFJKLSWCA-CSKARUKUSA-N
MW439.60 g/mol
LogP5.74
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine (PubChem CID 70425736) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine
PubChem CID70425736
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine
SMILESCCCC/C=C/c1cc2c(cc1CCCN(C)CCc1ccc(OC)c(OC)c1)OCO2
InChIInChI=1S/C27H37NO4/c1-5-6-7-8-10-22-18-26-27(32-20-31-26)19-23(22)11-9-15-28(2)16-14-21-12-13-24(29-3)25(17-21)30-4/h8,10,12-13,17-19H,5-7,9,11,14-16,20H2,1-4H3/b10-8+
InChIKeyMKSFLWFJKLSWCA-CSKARUKUSA-N
XLogP5.74
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbut-3-en-1-amine
CID 127037059
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine
CID 127051482
3-[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 59815173
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
2-(3,4-dimethoxyphenyl)-N-methyl-N-tributylsilylethanamine
CID 135049124
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54015786
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine (CID 70425736) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine is CCCC/C=C/c1cc2c(cc1CCCN(C)CCc1ccc(OC)c(OC)c1)OCO2.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine?
The InChIKey is MKSFLWFJKLSWCA-CSKARUKUSA-N. The full InChI is InChI=1S/C27H37NO4/c1-5-6-7-8-10-22-18-26-27(32-20-31-26)19-23(22)11-9-15-28(2)16-14-21-12-13-24(29-3)25(17-21)30-4/h8,10,12-13,17-19H,5-7,9,11,14-16,20H2,1-4H3/b10-8+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine has a molecular weight of 439.60 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[6-[(E)-hex-1-enyl]-1,3-benzodioxol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 70425736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).