2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide

C21H22FN5O — CID 111073791

IUPAC2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H22FN5O/c1-2-16-4-3-5-18(14-16)25-20(28)15-24-21(23)27-12-10-26(11-13-27)19-8-6-17(22)7-9-19/h1,3-9,14H,10-13,15H2,(H2,23,24)(H,25,28)
InChIKeyPRBAWWSXVBBHQW-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.88
Rot. Bonds4

About 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111073791) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111073791
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H22FN5O/c1-2-16-4-3-5-18(14-16)25-20(28)15-24-21(23)27-12-10-26(11-13-27)19-8-6-17(22)7-9-19/h1,3-9,14H,10-13,15H2,(H2,23,24)(H,25,28)
InChIKeyPRBAWWSXVBBHQW-UHFFFAOYSA-N
XLogP1.88
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073779
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073778
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 75480302
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046891
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(2,2-difluoroethyl)acetamide
CID 120663332
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089435
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089441
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 110961214
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111073791) is 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is PRBAWWSXVBBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-2-16-4-3-5-18(14-16)25-20(28)15-24-21(23)27-12-10-26(11-13-27)19-8-6-17(22)7-9-19/h1,3-9,14H,10-13,15H2,(H2,23,24)(H,25,28).
What are the key properties of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 379.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).