[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane

C30H35NO6 — CID 156718884

IUPAC[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
SMILESCC.COc1ccccc1C(CCN(Cc1ccccc1)C(=O)COC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H29NO6.C2H6/c1-20(30)33-18-28(31)29(17-21-8-4-3-5-9-21)15-14-23(24-10-6-7-11-25(24)32-2)22-12-13-26-27(16-22)35-19-34-26;1-2/h3-13,16,23H,14-15,17-19H2,1-2H3;1-2H3
InChIKeyDEKZJOAAONHTPJ-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.56
Rot. Bonds10

About [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane

[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane (PubChem CID 156718884) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane.

Molecular Properties

Compound Name[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
PubChem CID156718884
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
SMILESCC.COc1ccccc1C(CCN(Cc1ccccc1)C(=O)COC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H29NO6.C2H6/c1-20(30)33-18-28(31)29(17-21-8-4-3-5-9-21)15-14-23(24-10-6-7-11-25(24)32-2)22-12-13-26-27(16-22)35-19-34-26;1-2/h3-13,16,23H,14-15,17-19H2,1-2H3;1-2H3
InChIKeyDEKZJOAAONHTPJ-UHFFFAOYSA-N
XLogP5.56
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide
CID 2920302
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 2920636
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 1071993
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 166025943
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337417
4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 3792586
N-[(3R)-3-(2-methoxyphenyl)-3-(4-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 25426230
N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 2922076
N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide
CID 3149170
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
CID 126477757
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491157

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane?
The IUPAC name of [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane (CID 156718884) is [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane.
What is the SMILES notation for [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane?
The canonical SMILES for [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane is CC.COc1ccccc1C(CCN(Cc1ccccc1)C(=O)COC(C)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane?
The InChIKey is DEKZJOAAONHTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6.C2H6/c1-20(30)33-18-28(31)29(17-21-8-4-3-5-9-21)15-14-23(24-10-6-7-11-25(24)32-2)22-12-13-26-27(16-22)35-19-34-26;1-2/h3-13,16,23H,14-15,17-19H2,1-2H3;1-2H3.
What are the key properties of [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane?
[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane has a molecular weight of 505.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane is sourced from PubChem (CID 156718884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).