3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide

C18H28FN5O — CID 111165103

IUPAC3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CCC(=O)N(C)C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5O/c1-4-20-18(21-10-9-17(25)22(2)3)24-13-11-23(12-14-24)16-7-5-15(19)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,20,21)
InChIKeyRGDDDVVWHIZNDW-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.39
Rot. Bonds5

About 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide

3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide (PubChem CID 111165103) has the molecular formula C18H28FN5O and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
PubChem CID111165103
Molecular FormulaC18H28FN5O
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CCC(=O)N(C)C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5O/c1-4-20-18(21-10-9-17(25)22(2)3)24-13-11-23(12-14-24)16-7-5-15(19)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,20,21)
InChIKeyRGDDDVVWHIZNDW-UHFFFAOYSA-N
XLogP1.39
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111164905
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165006
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111165291
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
N-ethyl-4-(4-fluorophenyl)-N'-[3-[2-methoxyethyl(methyl)amino]propyl]piperazine-1-carboximidamide
CID 111165691
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111500162
N-ethyl-4-(4-fluorophenyl)-N'-(5-methoxypentyl)piperazine-1-carboximidamide
CID 111165289
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165408
N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-4-(4-fluorophenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165344

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide (CID 111165103) is 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide is CCN/C(=N\CCC(=O)N(C)C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
The InChIKey is RGDDDVVWHIZNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O/c1-4-20-18(21-10-9-17(25)22(2)3)24-13-11-23(12-14-24)16-7-5-15(19)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,20,21).
What are the key properties of 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide has a molecular weight of 349.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111165103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).