2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H30FIN4O — CID 111842767

IUPAC2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc1F.I
InChIInChI=1S/C20H29FN4O.HI/c1-13-4-5-15(9-17(13)21)11-22-20(23-12-19(26)25(2)3)24-18-10-14-6-7-16(18)8-14;/h4-5,9,14,16,18H,6-8,10-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyUTJVBGCQFDEMBB-UHFFFAOYSA-N
MW488.39 g/mol
LogP3.06
Rot. Bonds5

About 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111842767) has the molecular formula C20H30FIN4O and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111842767
Molecular FormulaC20H30FIN4O
Molecular Weight488.39 g/mol
Exact Mass488.14
IUPAC Name2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc1F.I
InChIInChI=1S/C20H29FN4O.HI/c1-13-4-5-15(9-17(13)21)11-22-20(23-12-19(26)25(2)3)24-18-10-14-6-7-16(18)8-14;/h4-5,9,14,16,18H,6-8,10-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyUTJVBGCQFDEMBB-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769560
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842567
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046466
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907764
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842973
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842417
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364825
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907765
2-[[N-cyclopentyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111495891
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111842767) is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc1F.I.
What is the InChIKey of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UTJVBGCQFDEMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O.HI/c1-13-4-5-15(9-17(13)21)11-22-20(23-12-19(26)25(2)3)24-18-10-14-6-7-16(18)8-14;/h4-5,9,14,16,18H,6-8,10-12H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 488.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111842767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).