ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C19H29IN4O2 — CID 111341048

IUPACethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C19H28N4O2.HI/c1-3-25-18(24)10-6-12-21-19(20-2)22-13-7-14-23-15-11-16-8-4-5-9-17(16)23;/h4-5,8-9,11,15H,3,6-7,10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyKGXLGMDSGRUGBS-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.16
Rot. Bonds9

About ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111341048) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111341048
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Nameethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C19H28N4O2.HI/c1-3-25-18(24)10-6-12-21-19(20-2)22-13-7-14-23-15-11-16-8-4-5-9-17(16)23;/h4-5,8-9,11,15H,3,6-7,10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyKGXLGMDSGRUGBS-UHFFFAOYSA-N
XLogP3.16
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
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-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111341048) is ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCCCn1ccc2ccccc21.I.
What is the InChIKey of ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is KGXLGMDSGRUGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-3-25-18(24)10-6-12-21-19(20-2)22-13-7-14-23-15-11-16-8-4-5-9-17(16)23;/h4-5,8-9,11,15H,3,6-7,10,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111341048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).