tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H37IN4O4 — CID 111407172

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C18H36N4O4.HI/c1-18(2,3)26-17(23)22(15-7-8-15)11-10-21-16(19-4)20-9-6-12-25-14-13-24-5;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyHRCHSPHMFROXSZ-UHFFFAOYSA-N
MW500.42 g/mol
LogP2.22
Rot. Bonds11

About tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111407172) has the molecular formula C18H37IN4O4 and a molecular weight of 500.42 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111407172
Molecular FormulaC18H37IN4O4
Molecular Weight500.42 g/mol
Exact Mass500.19
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C18H36N4O4.HI/c1-18(2,3)26-17(23)22(15-7-8-15)11-10-21-16(19-4)20-9-6-12-25-14-13-24-5;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyHRCHSPHMFROXSZ-UHFFFAOYSA-N
XLogP2.22
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 52.22
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'}

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Related Compounds

tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111002179
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405610
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405274
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111278646
tert-butyl N-cyclopropyl-N-[2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111216077
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111407172) is tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCCOCCOC)NCCN(C(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is HRCHSPHMFROXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4.HI/c1-18(2,3)26-17(23)22(15-7-8-15)11-10-21-16(19-4)20-9-6-12-25-14-13-24-5;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 500.42 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111407172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).