methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C15H33IN4O2 — CID 111692185

IUPACmethyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCC(=O)OC.I
InChIInChI=1S/C15H32N4O2.HI/c1-12(2)19(13(3)4)11-7-9-17-15(16-5)18-10-8-14(20)21-6;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyGCQSSZCWZRXZMB-UHFFFAOYSA-N
MW428.36 g/mol
LogP1.84
Rot. Bonds9

About methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111692185) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111692185
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Namemethyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCC(=O)OC.I
InChIInChI=1S/C15H32N4O2.HI/c1-12(2)19(13(3)4)11-7-9-17-15(16-5)18-10-8-14(20)21-6;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyGCQSSZCWZRXZMB-UHFFFAOYSA-N
XLogP1.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.84
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 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691909
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111692185) is methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCCN(C(C)C)C(C)C)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is GCQSSZCWZRXZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-12(2)19(13(3)4)11-7-9-17-15(16-5)18-10-8-14(20)21-6;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111692185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).