3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide

C17H22N2O3S — CID 50969709

IUPAC3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1ccc(CNCCC(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C17H22N2O3S/c1-21-15-6-5-13(10-16(15)22-2)11-18-8-7-17(20)19-12-14-4-3-9-23-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,19,20)
InChIKeyPIZRGCJAMLKWLA-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.56
Rot. Bonds9

About 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide

3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 50969709) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID50969709
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1ccc(CNCCC(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C17H22N2O3S/c1-21-15-6-5-13(10-16(15)22-2)11-18-8-7-17(20)19-12-14-4-3-9-23-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,19,20)
InChIKeyPIZRGCJAMLKWLA-UHFFFAOYSA-N
XLogP2.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022434
3-[(3,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61061288
N-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]thiophene-2-carboxamide
CID 3156849
N-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 109021346
3-(3-bromo-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 35678444
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
1-(3-methoxy-4-methylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 54883860
N-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-ylacetamide
CID 110779769
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
3-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 51230163
3-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methylphenyl)propanamide
CID 109028248
3-acetamido-N-(thiophen-2-ylmethyl)propanamide
CID 47099194

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide (CID 50969709) is 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide is COc1ccc(CNCCC(=O)NCc2cccs2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is PIZRGCJAMLKWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-21-15-6-5-13(10-16(15)22-2)11-18-8-7-17(20)19-12-14-4-3-9-23-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide?
3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 334.44 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 50969709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).