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

C20H35IN4O4 — CID 109461091

IUPACtert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O4.HI/c1-20(2,3)28-19(25)23-12-7-11-22-18(21-4)24-16-9-6-10-17(15-16)27-14-8-13-26-5;/h6,9-10,15H,7-8,11-14H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyCWAKSOPCHHZOSQ-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.62
Rot. Bonds10

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

tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 109461091) has the molecular formula C20H35IN4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID109461091
Molecular FormulaC20H35IN4O4
Molecular Weight522.43 g/mol
Exact Mass522.17
IUPAC Nametert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O4.HI/c1-20(2,3)28-19(25)23-12-7-11-22-18(21-4)24-16-9-6-10-17(15-16)27-14-8-13-26-5;/h6,9-10,15H,7-8,11-14H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyCWAKSOPCHHZOSQ-UHFFFAOYSA-N
XLogP3.62
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
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'}

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Related Compounds

tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109460815
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 109461091) is tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is CWAKSOPCHHZOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.HI/c1-20(2,3)28-19(25)23-12-7-11-22-18(21-4)24-16-9-6-10-17(15-16)27-14-8-13-26-5;/h6,9-10,15H,7-8,11-14H2,1-5H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 109461091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).