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

C14H31IN4O2 — CID 111247572

IUPACmethyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-11(2)18(12(3)4)10-9-17-14(15-5)16-8-7-13(19)20-6;/h11-12H,7-10H2,1-6H3,(H2,15,16,17);1H
InChIKeyRNUXJTAWMVKTOF-UHFFFAOYSA-N
MW414.33 g/mol
LogP1.45
Rot. Bonds8

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

methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111247572) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111247572
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC Namemethyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-11(2)18(12(3)4)10-9-17-14(15-5)16-8-7-13(19)20-6;/h11-12H,7-10H2,1-6H3,(H2,15,16,17);1H
InChIKeyRNUXJTAWMVKTOF-UHFFFAOYSA-N
XLogP1.45
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
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-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111890872
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111247973
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180111
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111247268
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111248738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111247572) is methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is RNUXJTAWMVKTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-11(2)18(12(3)4)10-9-17-14(15-5)16-8-7-13(19)20-6;/h11-12H,7-10H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111247572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).