N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide

C22H26IN5O — CID 110961214

IUPACN-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)N2CCN(c3ccccc3)CC2)c1.I
InChIInChI=1S/C22H25N5O.HI/c1-3-18-8-7-9-19(16-18)25-21(28)17-24-22(23-2)27-14-12-26(13-15-27)20-10-5-4-6-11-20;/h1,4-11,16H,12-15,17H2,2H3,(H,23,24)(H,25,28);1H
InChIKeyVFHVMKOAGGMNNP-UHFFFAOYSA-N
MW503.39 g/mol
LogP2.62
Rot. Bonds4

About N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide

N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 110961214) has the molecular formula C22H26IN5O and a molecular weight of 503.39 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID110961214
Molecular FormulaC22H26IN5O
Molecular Weight503.39 g/mol
Exact Mass503.12
IUPAC NameN-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)N2CCN(c3ccccc3)CC2)c1.I
InChIInChI=1S/C22H25N5O.HI/c1-3-18-8-7-9-19(16-18)25-21(28)17-24-22(23-2)27-14-12-26(13-15-27)20-10-5-4-6-11-20;/h1,4-11,16H,12-15,17H2,2H3,(H,23,24)(H,25,28);1H
InChIKeyVFHVMKOAGGMNNP-UHFFFAOYSA-N
XLogP2.62
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 52.62
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'}

Analyze N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide
CID 111263143
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109485064
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111148742
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073778
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
CID 111073795
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (CID 110961214) is N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N\C)N2CCN(c3ccccc3)CC2)c1.I.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VFHVMKOAGGMNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.HI/c1-3-18-8-7-9-19(16-18)25-21(28)17-24-22(23-2)27-14-12-26(13-15-27)20-10-5-4-6-11-20;/h1,4-11,16H,12-15,17H2,2H3,(H,23,24)(H,25,28);1H.
What are the key properties of N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110961214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).