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

C22H28IN5O — CID 110997312

IUPAC4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(24-13-12-18-15-25-20-7-5-4-6-19(18)20)26-14-16-8-10-17(11-9-16)21(28)27(2)3;/h4-11,15,25H,12-14H2,1-3H3,(H2,23,24,26);1H
InChIKeyCXLVKTHVIDIYPD-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.40
Rot. Bonds6

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

4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 110997312) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID110997312
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(24-13-12-18-15-25-20-7-5-4-6-19(18)20)26-14-16-8-10-17(11-9-16)21(28)27(2)3;/h4-11,15,25H,12-14H2,1-3H3,(H2,23,24,26);1H
InChIKeyCXLVKTHVIDIYPD-UHFFFAOYSA-N
XLogP3.40
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.40
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]benzamide
CID 110996403
4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111890284
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 110996065
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111968196
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997034
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110996132
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111566774
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111972695
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 110997312) is 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is CXLVKTHVIDIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-23-22(24-13-12-18-15-25-20-7-5-4-6-19(18)20)26-14-16-8-10-17(11-9-16)21(28)27(2)3;/h4-11,15,25H,12-14H2,1-3H3,(H2,23,24,26);1H.
What are the key properties of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 110997312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).