methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate

C17H24N4O2 — CID 111341359

IUPACmethyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCC(=O)OC
InChIInChI=1S/C17H24N4O2/c1-18-17(20-11-8-16(22)23-2)19-10-5-12-21-13-9-14-6-3-4-7-15(14)21/h3-4,6-7,9,13H,5,8,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyNNLDWFLUWMQZIB-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.76
Rot. Bonds7

About methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate

methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111341359) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111341359
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Namemethyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCC(=O)OC
InChIInChI=1S/C17H24N4O2/c1-18-17(20-11-8-16(22)23-2)19-10-5-12-21-13-9-14-6-3-4-7-15(14)21/h3-4,6-7,9,13H,5,8,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyNNLDWFLUWMQZIB-UHFFFAOYSA-N
XLogP1.76
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.76
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'}

Analyze methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111341048
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
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-(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-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-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
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 methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate (CID 111341359) is methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(/NCCCn1ccc2ccccc21)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is NNLDWFLUWMQZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-18-17(20-11-8-16(22)23-2)19-10-5-12-21-13-9-14-6-3-4-7-15(14)21/h3-4,6-7,9,13H,5,8,10-12H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate?
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 316.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111341359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).