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

C23H29IN6O — CID 111632315

IUPAC3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H28N6O.HI/c1-3-25-23(26-14-12-18-6-4-7-20(16-18)22(30)24-2)27-17-19-8-10-21(11-9-19)29-15-5-13-28-29;/h4-11,13,15-16H,3,12,14,17H2,1-2H3,(H,24,30)(H2,25,26,27);1H
InChIKeyMWUABEUMPNWFNI-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.15
Rot. Bonds8

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

3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632315) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632315
Molecular FormulaC23H29IN6O
Molecular Weight532.43 g/mol
Exact Mass532.14
IUPAC Name3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H28N6O.HI/c1-3-25-23(26-14-12-18-6-4-7-20(16-18)22(30)24-2)27-17-19-8-10-21(11-9-19)29-15-5-13-28-29;/h4-11,13,15-16H,3,12,14,17H2,1-2H3,(H,24,30)(H2,25,26,27);1H
InChIKeyMWUABEUMPNWFNI-UHFFFAOYSA-N
XLogP3.15
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.15
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'}

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Related Compounds

3-[2-[[N'-[(4-cyanophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634206
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633574
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631941
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632315) is 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is MWUABEUMPNWFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-3-25-23(26-14-12-18-6-4-7-20(16-18)22(30)24-2)27-17-19-8-10-21(11-9-19)29-15-5-13-28-29;/h4-11,13,15-16H,3,12,14,17H2,1-2H3,(H,24,30)(H2,25,26,27);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).