2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

C24H33FN4O3 — CID 111241923

IUPAC2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H33FN4O3/c1-5-27-24(28-16-19(23(26)30)14-17-6-9-20(25)10-7-17)29(2)13-12-18-8-11-21(31-3)22(15-18)32-4/h6-11,15,19H,5,12-14,16H2,1-4H3,(H2,26,30)(H,27,28)
InChIKeyRNENTEAPCPEHOC-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.63
Rot. Bonds11

About 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111241923) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111241923
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H33FN4O3/c1-5-27-24(28-16-19(23(26)30)14-17-6-9-20(25)10-7-17)29(2)13-12-18-8-11-21(31-3)22(15-18)32-4/h6-11,15,19H,5,12-14,16H2,1-4H3,(H2,26,30)(H,27,28)
InChIKeyRNENTEAPCPEHOC-UHFFFAOYSA-N
XLogP2.63
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
CID 111241599
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111241741
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-1-methylguanidine
CID 111241441
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
CID 111241001
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111241987
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111241383

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111241923) is 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is RNENTEAPCPEHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-5-27-24(28-16-19(23(26)30)14-17-6-9-20(25)10-7-17)29(2)13-12-18-8-11-21(31-3)22(15-18)32-4/h6-11,15,19H,5,12-14,16H2,1-4H3,(H2,26,30)(H,27,28).
What are the key properties of 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 444.55 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111241923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).