N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C23H29FIN5O — CID 111972425

IUPACN-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C23H28FN5O.HI/c1-3-29(16-17-7-5-4-6-8-17)22(30)15-28-23(25-2)26-12-11-18-14-27-21-10-9-19(24)13-20(18)21;/h4-10,13-14,27H,3,11-12,15-16H2,1-2H3,(H2,25,26,28);1H
InChIKeyFCGOHQZLNDASTF-UHFFFAOYSA-N
MW537.42 g/mol
LogP3.68
Rot. Bonds8

About N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111972425) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111972425
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC NameN-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C23H28FN5O.HI/c1-3-29(16-17-7-5-4-6-8-17)22(30)15-28-23(25-2)26-12-11-18-14-27-21-10-9-19(24)13-20(18)21;/h4-10,13-14,27H,3,11-12,15-16H2,1-2H3,(H2,25,26,28);1H
InChIKeyFCGOHQZLNDASTF-UHFFFAOYSA-N
XLogP3.68
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 53.68
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-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111972523
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
N-[2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111972111
1-[3-(diethylamino)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972056
2-[3-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111972742
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111968196
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111788616
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111972695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111972425) is N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is FCGOHQZLNDASTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-3-29(16-17-7-5-4-6-8-17)22(30)15-28-23(25-2)26-12-11-18-14-27-21-10-9-19(24)13-20(18)21;/h4-10,13-14,27H,3,11-12,15-16H2,1-2H3,(H2,25,26,28);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111972425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).