N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide

C12H16N2O3 — CID 129076959

IUPACN'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide
SMILESCOc1ccc(C(C=O)C/N=C/N)cc1OC
InChIInChI=1S/C12H16N2O3/c1-16-11-4-3-9(5-12(11)17-2)10(7-15)6-14-8-13/h3-5,7-8,10H,6H2,1-2H3,(H2,13,14)
InChIKeyLHOKAARJJVJXDR-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.97
Rot. Bonds6

About N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide

N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide (PubChem CID 129076959) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide
PubChem CID129076959
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide
SMILESCOc1ccc(C(C=O)C/N=C/N)cc1OC
InChIInChI=1S/C12H16N2O3/c1-16-11-4-3-9(5-12(11)17-2)10(7-15)6-14-8-13/h3-5,7-8,10H,6H2,1-2H3,(H2,13,14)
InChIKeyLHOKAARJJVJXDR-UHFFFAOYSA-N
XLogP0.97
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
CID 101441687
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide (CID 129076959) is N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide is COc1ccc(C(C=O)C/N=C/N)cc1OC.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide?
The InChIKey is LHOKAARJJVJXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-11-4-3-9(5-12(11)17-2)10(7-15)6-14-8-13/h3-5,7-8,10H,6H2,1-2H3,(H2,13,14).
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide?
N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide has a molecular weight of 236.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide is sourced from PubChem (CID 129076959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).