4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H27ClIN5O — CID 111890284

IUPAC4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H26ClN5O.HI/c1-24-22(27-13-15-4-6-16(7-5-15)21(29)28(2)3)25-11-10-17-14-26-20-9-8-18(23)12-19(17)20;/h4-9,12,14,26H,10-11,13H2,1-3H3,(H2,24,25,27);1H
InChIKeyAOFCUBIUNNMIHG-UHFFFAOYSA-N
MW539.85 g/mol
LogP4.05
Rot. Bonds6

About 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111890284) has the molecular formula C22H27ClIN5O and a molecular weight of 539.85 g/mol. Its IUPAC name is 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111890284
Molecular FormulaC22H27ClIN5O
Molecular Weight539.85 g/mol
Exact Mass539.09
IUPAC Name4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H26ClN5O.HI/c1-24-22(27-13-15-4-6-16(7-5-15)21(29)28(2)3)25-11-10-17-14-26-20-9-8-18(23)12-19(17)20;/h4-9,12,14,26H,10-11,13H2,1-3H3,(H2,24,25,27);1H
InChIKeyAOFCUBIUNNMIHG-UHFFFAOYSA-N
XLogP4.05
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.85
LogP ≤ 54.05
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

4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111972695
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111972696
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111566774
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111890325
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
4-[[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875320
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786323
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111890284) is 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AOFCUBIUNNMIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O.HI/c1-24-22(27-13-15-4-6-16(7-5-15)21(29)28(2)3)25-11-10-17-14-26-20-9-8-18(23)12-19(17)20;/h4-9,12,14,26H,10-11,13H2,1-3H3,(H2,24,25,27);1H.
What are the key properties of 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 539.85 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111890284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).