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

C16H24FN5O — CID 111068257

IUPAC3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN5O/c1-20(2)15(23)7-8-19-16(18)22-11-9-21(10-12-22)14-5-3-13(17)4-6-14/h3-6H,7-12H2,1-2H3,(H2,18,19)
InChIKeyLHZNJBWVPZSNJS-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.74
Rot. Bonds4

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

3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide (PubChem CID 111068257) has the molecular formula C16H24FN5O and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
PubChem CID111068257
Molecular FormulaC16H24FN5O
Molecular Weight321.40 g/mol
Exact Mass321.20
IUPAC Name3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN5O/c1-20(2)15(23)7-8-19-16(18)22-11-9-21(10-12-22)14-5-3-13(17)4-6-14/h3-6H,7-12H2,1-2H3,(H2,18,19)
InChIKeyLHZNJBWVPZSNJS-UHFFFAOYSA-N
XLogP0.74
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.74
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-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
CID 111037134
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
CID 111072399
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819681
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-pent-3-enylpiperazine-1-carboximidamide;hydroiodide
CID 111813721
N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111089178
1-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111812052
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide (CID 111068257) is 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide is CN(C)C(=O)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
The InChIKey is LHZNJBWVPZSNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN5O/c1-20(2)15(23)7-8-19-16(18)22-11-9-21(10-12-22)14-5-3-13(17)4-6-14/h3-6H,7-12H2,1-2H3,(H2,18,19).
What are the key properties of 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide?
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide has a molecular weight of 321.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111068257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).