N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide

C16H22N2O5 — CID 108943726

IUPACN'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NCC2CCCO2)cc1OC
InChIInChI=1S/C16H22N2O5/c1-21-13-6-5-11(8-14(13)22-2)18-16(20)9-15(19)17-10-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyARSPAHWEHRCCSR-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.33
Rot. Bonds7

About N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide

N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide (PubChem CID 108943726) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
PubChem CID108943726
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC NameN'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NCC2CCCO2)cc1OC
InChIInChI=1S/C16H22N2O5/c1-21-13-6-5-11(8-14(13)22-2)18-16(20)9-15(19)17-10-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyARSPAHWEHRCCSR-UHFFFAOYSA-N
XLogP1.33
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16909562
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
N'-(3-chloro-4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943710
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
5-(3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109185044
N'-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943622
2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044777
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
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide?
The IUPAC name of N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide (CID 108943726) is N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide.
What is the SMILES notation for N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide?
The canonical SMILES for N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide is COc1ccc(NC(=O)CC(=O)NCC2CCCO2)cc1OC.
What is the InChIKey of N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide?
The InChIKey is ARSPAHWEHRCCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-21-13-6-5-11(8-14(13)22-2)18-16(20)9-15(19)17-10-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide?
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide has a molecular weight of 322.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide is sourced from PubChem (CID 108943726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).