methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide

C17H35IN4O3 — CID 111936206

IUPACmethyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-13(2)10-15(21-6-8-24-9-7-21)12-20-17(18-4)19-11-14(3)16(22)23-5;/h13-15H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyBLZUTSIGFJTXFT-UHFFFAOYSA-N
MW470.40 g/mol
LogP1.33
Rot. Bonds8

About methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111936206) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111936206
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-13(2)10-15(21-6-8-24-9-7-21)12-20-17(18-4)19-11-14(3)16(22)23-5;/h13-15H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyBLZUTSIGFJTXFT-UHFFFAOYSA-N
XLogP1.33
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928490
N-(2-methoxyethyl)-2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111935274
2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111936040
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246771
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936106
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111936166
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284588
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111042286

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111936206) is methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is BLZUTSIGFJTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-13(2)10-15(21-6-8-24-9-7-21)12-20-17(18-4)19-11-14(3)16(22)23-5;/h13-15H,6-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111936206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).