3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide

C31H36N2O5 — CID 42865111

IUPAC3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide
SMILESCc1cccc(OC(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C31H36N2O5/c1-23-7-5-10-26(17-23)38-30(31(34)32-15-14-24-8-3-2-4-9-24)21-33(20-27-11-6-16-35-27)19-25-12-13-28-29(18-25)37-22-36-28/h2-5,7-10,12-13,17-18,27,30H,6,11,14-16,19-22H2,1H3,(H,32,34)
InChIKeyLISZBNBRXQPRJK-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.51
Rot. Bonds12

About 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide

3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide (PubChem CID 42865111) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide
PubChem CID42865111
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide
SMILESCc1cccc(OC(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C31H36N2O5/c1-23-7-5-10-26(17-23)38-30(31(34)32-15-14-24-8-3-2-4-9-24)21-33(20-27-11-6-16-35-27)19-25-12-13-28-29(18-25)37-22-36-28/h2-5,7-10,12-13,17-18,27,30H,6,11,14-16,19-22H2,1H3,(H,32,34)
InChIKeyLISZBNBRXQPRJK-UHFFFAOYSA-N
XLogP4.51
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 92994498
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 129426984
3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 42865141
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 92994500
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 92994496
2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide
CID 42865168
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92994481
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-(oxolan-2-ylmethoxy)benzamide
CID 43044789

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide (CID 42865111) is 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide is Cc1cccc(OC(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide?
The InChIKey is LISZBNBRXQPRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-23-7-5-10-26(17-23)38-30(31(34)32-15-14-24-8-3-2-4-9-24)21-33(20-27-11-6-16-35-27)19-25-12-13-28-29(18-25)37-22-36-28/h2-5,7-10,12-13,17-18,27,30H,6,11,14-16,19-22H2,1H3,(H,32,34).
What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide?
3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide has a molecular weight of 516.64 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 42865111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).