tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide

C18H30IN3O4 — CID 109460295

IUPACtert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(\NCC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H29N3O4.HI/c1-18(2,3)25-16(22)13-20-17(19-4)21-14-8-6-9-15(12-14)24-11-7-10-23-5;/h6,8-9,12H,7,10-11,13H2,1-5H3,(H2,19,20,21);1H
InChIKeyWXEAOSIFNZZXLU-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.05
Rot. Bonds8

About tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide

tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide (PubChem CID 109460295) has the molecular formula C18H30IN3O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
PubChem CID109460295
Molecular FormulaC18H30IN3O4
Molecular Weight479.36 g/mol
Exact Mass479.13
IUPAC Nametert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(\NCC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H29N3O4.HI/c1-18(2,3)25-16(22)13-20-17(19-4)21-14-8-6-9-15(12-14)24-11-7-10-23-5;/h6,8-9,12H,7,10-11,13H2,1-5H3,(H2,19,20,21);1H
InChIKeyWXEAOSIFNZZXLU-UHFFFAOYSA-N
XLogP3.05
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;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

tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109460815
N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 109461173
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460678
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide (CID 109460295) is tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide is C/N=C(\NCC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide?
The InChIKey is WXEAOSIFNZZXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.HI/c1-18(2,3)25-16(22)13-20-17(19-4)21-14-8-6-9-15(12-14)24-11-7-10-23-5;/h6,8-9,12H,7,10-11,13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide?
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide is sourced from PubChem (CID 109460295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).