N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide

C23H25IN6O — CID 111863719

IUPACN-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)c1.I
InChIInChI=1S/C23H24N6O.HI/c1-3-18-6-4-7-20(16-18)28-22(30)17-26-23(24-2)25-14-12-19-8-10-21(11-9-19)29-15-5-13-27-29;/h1,4-11,13,15-16H,12,14,17H2,2H3,(H,28,30)(H2,24,25,26);1H
InChIKeyIZCLIIVFVHWRIQ-UHFFFAOYSA-N
MW528.40 g/mol
LogP2.82
Rot. Bonds7

About N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111863719) has the molecular formula C23H25IN6O and a molecular weight of 528.40 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111863719
Molecular FormulaC23H25IN6O
Molecular Weight528.40 g/mol
Exact Mass528.11
IUPAC NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)c1.I
InChIInChI=1S/C23H24N6O.HI/c1-3-18-6-4-7-20(16-18)28-22(30)17-26-23(24-2)25-14-12-19-8-10-21(11-9-19)29-15-5-13-27-29;/h1,4-11,13,15-16H,12,14,17H2,2H3,(H,28,30)(H2,24,25,26);1H
InChIKeyIZCLIIVFVHWRIQ-UHFFFAOYSA-N
XLogP2.82
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
N-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111863558
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864261
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111863945
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111395578

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111863719) is N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)c1.I.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is IZCLIIVFVHWRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O.HI/c1-3-18-6-4-7-20(16-18)28-22(30)17-26-23(24-2)25-14-12-19-8-10-21(11-9-19)29-15-5-13-27-29;/h1,4-11,13,15-16H,12,14,17H2,2H3,(H,28,30)(H2,24,25,26);1H.
What are the key properties of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 528.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).