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

C21H23ClIN5O — CID 111073778

IUPAC2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)c1.I
InChIInChI=1S/C21H22ClN5O.HI/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);1H
InChIKeyPGRPBDIYSGJDHX-UHFFFAOYSA-N
MW523.81 g/mol
LogP3.01
Rot. Bonds4

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

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111073778) has the molecular formula C21H23ClIN5O and a molecular weight of 523.81 g/mol. Its IUPAC name is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111073778
Molecular FormulaC21H23ClIN5O
Molecular Weight523.81 g/mol
Exact Mass523.06
IUPAC Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)c1.I
InChIInChI=1S/C21H22ClN5O.HI/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);1H
InChIKeyPGRPBDIYSGJDHX-UHFFFAOYSA-N
XLogP3.01
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.81
LogP ≤ 53.01
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': 'iodine', '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-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-cyclohexylacetamide;hydroiodide
CID 111090882
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-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073728
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111083944
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111093183

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111073778) is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)c1.I.
What is the InChIKey of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is PGRPBDIYSGJDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O.HI/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);1H.
What are the key properties of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 523.81 g/mol, XLogP of 3.01, 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;hydroiodide is sourced from PubChem (CID 111073778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).