3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide

C20H30N2O5 — CID 113121874

IUPAC3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCOc1ccc(CCN(CCC(=O)NCC2CCCO2)C(C)=O)cc1OC
InChIInChI=1S/C20H30N2O5/c1-15(23)22(11-9-20(24)21-14-17-5-4-12-27-17)10-8-16-6-7-18(25-2)19(13-16)26-3/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H,21,24)
InChIKeyXPISDOIUXHHZQJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.78
Rot. Bonds10

About 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide

3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 113121874) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID113121874
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCOc1ccc(CCN(CCC(=O)NCC2CCCO2)C(C)=O)cc1OC
InChIInChI=1S/C20H30N2O5/c1-15(23)22(11-9-20(24)21-14-17-5-4-12-27-17)10-8-16-6-7-18(25-2)19(13-16)26-3/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H,21,24)
InChIKeyXPISDOIUXHHZQJ-UHFFFAOYSA-N
XLogP1.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165315
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165554
3-(N-acetyl-3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113130194
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113118732
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113128368
3-[acetyl(propyl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113114927
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 113117294
2-[acetyl(2-phenylethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113163958
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966220

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide (CID 113121874) is 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide is COc1ccc(CCN(CCC(=O)NCC2CCCO2)C(C)=O)cc1OC.
What is the InChIKey of 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is XPISDOIUXHHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-15(23)22(11-9-20(24)21-14-17-5-4-12-27-17)10-8-16-6-7-18(25-2)19(13-16)26-3/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H,21,24).
What are the key properties of 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide?
3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 378.47 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 113121874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).