N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C22H28IN5O — CID 111341750

IUPACN-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(26-15-14-24-21(28)19-9-3-2-4-10-19)25-13-7-16-27-17-12-18-8-5-6-11-20(18)27;/h2-6,8-12,17H,7,13-16H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyALLDCOPFWJFOID-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.24
Rot. Bonds8

About N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111341750) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111341750
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC NameN-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(26-15-14-24-21(28)19-9-3-2-4-10-19)25-13-7-16-27-17-12-18-8-5-6-11-20(18)27;/h2-6,8-12,17H,7,13-16H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyALLDCOPFWJFOID-UHFFFAOYSA-N
XLogP3.24
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111341048
2-cyclopentyl-N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111341858
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111341750) is N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCCn1ccc2ccccc21)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ALLDCOPFWJFOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-23-22(26-15-14-24-21(28)19-9-3-2-4-10-19)25-13-7-16-27-17-12-18-8-5-6-11-20(18)27;/h2-6,8-12,17H,7,13-16H2,1H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111341750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).