2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C21H26FIN4O2 — CID 111577902

IUPAC2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C21H25FN4O2.HI/c1-23-21(25-13-20(27)26-18-7-4-6-17(22)11-18)24-12-16-5-2-3-8-19(16)28-14-15-9-10-15;/h2-8,11,15H,9-10,12-14H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyYPOHOUMKVITZJB-UHFFFAOYSA-N
MW512.37 g/mol
LogP3.54
Rot. Bonds8

About 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111577902) has the molecular formula C21H26FIN4O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111577902
Molecular FormulaC21H26FIN4O2
Molecular Weight512.37 g/mol
Exact Mass512.11
IUPAC Name2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C21H25FN4O2.HI/c1-23-21(25-13-20(27)26-18-7-4-6-17(22)11-18)24-12-16-5-2-3-8-19(16)28-14-15-9-10-15;/h2-8,11,15H,9-10,12-14H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyYPOHOUMKVITZJB-UHFFFAOYSA-N
XLogP3.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
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'}

Analyze 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)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

2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111576801
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111577140
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111577362
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111576985
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111892650

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111577902) is 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is YPOHOUMKVITZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.HI/c1-23-21(25-13-20(27)26-18-7-4-6-17(22)11-18)24-12-16-5-2-3-8-19(16)28-14-15-9-10-15;/h2-8,11,15H,9-10,12-14H2,1H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 512.37 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111577902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).