2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C18H21ClFIN4O — CID 111197331

IUPAC2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C18H20ClFN4O.HI/c1-21-18(22-11-10-13-2-4-14(19)5-3-13)23-12-17(25)24-16-8-6-15(20)7-9-16;/h2-9H,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyBRABTYULXRKOFJ-UHFFFAOYSA-N
MW490.75 g/mol
LogP3.44
Rot. Bonds6

About 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111197331) has the molecular formula C18H21ClFIN4O and a molecular weight of 490.75 g/mol. Its IUPAC name is 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111197331
Molecular FormulaC18H21ClFIN4O
Molecular Weight490.75 g/mol
Exact Mass490.04
IUPAC Name2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C18H20ClFN4O.HI/c1-21-18(22-11-10-13-2-4-14(19)5-3-13)23-12-17(25)24-16-8-6-15(20)7-9-16;/h2-9H,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyBRABTYULXRKOFJ-UHFFFAOYSA-N
XLogP3.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.75
LogP ≤ 53.44
H-Bond Donors ≤ 53
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

N-(4-fluorophenyl)-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111588875
N-(4-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide
CID 110977953
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111903449
N-(4-fluorophenyl)-2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111404781
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111411222
N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111853742
2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111609927
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 26516329
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111197331) is 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is C/N=C(\NCCc1ccc(Cl)cc1)NCC(=O)Nc1ccc(F)cc1.I.
What is the InChIKey of 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is BRABTYULXRKOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O.HI/c1-21-18(22-11-10-13-2-4-14(19)5-3-13)23-12-17(25)24-16-8-6-15(20)7-9-16;/h2-9H,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 490.75 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111197331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).