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

C21H22ClN5O — CID 111073779

IUPAC2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H22ClN5O/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)
InChIKeyYDQIOJJVZFMXHL-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.40
Rot. Bonds4

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

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111073779) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111073779
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H22ClN5O/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)
InChIKeyYDQIOJJVZFMXHL-UHFFFAOYSA-N
XLogP2.40
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.40
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;hydroiodide
CID 111073778
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073791
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 75480302
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 110961214
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037054
N'-but-3-ynyl-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 119147787
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090882
2-[[amino(morpholin-4-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111093861
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073728
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089435

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111073779) is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is YDQIOJJVZFMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/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-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 395.89 g/mol, XLogP of 2.40, 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-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111073779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).