propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate

C17H25FN4O2 — CID 111037134

IUPACpropan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
SMILESCC(C)OC(=O)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN4O2/c1-13(2)24-16(23)7-8-20-17(19)22-11-9-21(10-12-22)15-5-3-14(18)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,19,20)
InChIKeyASGHYSSYAWZINM-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.60
Rot. Bonds5

About propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate

propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate (PubChem CID 111037134) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
PubChem CID111037134
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Namepropan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
SMILESCC(C)OC(=O)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN4O2/c1-13(2)24-16(23)7-8-20-17(19)22-11-9-21(10-12-22)15-5-3-14(18)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,19,20)
InChIKeyASGHYSSYAWZINM-UHFFFAOYSA-N
XLogP1.60
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
4-(4-fluorophenyl)-N'-(4-propan-2-yloxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 110029201
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
CID 111072399
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469
4-(4-fluorophenyl)-N'-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111035685
4-(4-fluorophenyl)-N'-pent-3-enylpiperazine-1-carboximidamide;hydroiodide
CID 111813721
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate (CID 111037134) is propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate is CC(C)OC(=O)CC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate?
The InChIKey is ASGHYSSYAWZINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-13(2)24-16(23)7-8-20-17(19)22-11-9-21(10-12-22)15-5-3-14(18)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,19,20).
What are the key properties of propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate?
propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate has a molecular weight of 336.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate is sourced from PubChem (CID 111037134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).