2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C18H27IN6O2 — CID 111414634

IUPAC2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C18H26N6O2.HI/c1-19-18(21-12-17(25)20-9-10-26-3)23(2)13-15-11-22-24(14-15)16-7-5-4-6-8-16;/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,19,21)(H,20,25);1H
InChIKeyZUZUOIRSHLFNDO-UHFFFAOYSA-N
MW486.36 g/mol
LogP1.26
Rot. Bonds8

About 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111414634) has the molecular formula C18H27IN6O2 and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111414634
Molecular FormulaC18H27IN6O2
Molecular Weight486.36 g/mol
Exact Mass486.12
IUPAC Name2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C18H26N6O2.HI/c1-19-18(21-12-17(25)20-9-10-26-3)23(2)13-15-11-22-24(14-15)16-7-5-4-6-8-16;/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,19,21)(H,20,25);1H
InChIKeyZUZUOIRSHLFNDO-UHFFFAOYSA-N
XLogP1.26
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(2-methoxyethylamino)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide;hydrochloride
CID 119700611
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414604
2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111305259
1,2-dimethyl-3-[(1-methylpyrrol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 119154840
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414642
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519504
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286134
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519500
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
4-(methoxymethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950596
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111404452
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661

Frequently Asked Questions

What is the IUPAC name of 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111414634) is 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is ZUZUOIRSHLFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2.HI/c1-19-18(21-12-17(25)20-9-10-26-3)23(2)13-15-11-22-24(14-15)16-7-5-4-6-8-16;/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,19,21)(H,20,25);1H.
What are the key properties of 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 486.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111414634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).