tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

C18H31IN4O3 — CID 111250006

IUPACtert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-18(2,3)25-17(23)22(5)11-10-20-16(19-4)21-13-14-8-7-9-15(12-14)24-6;/h7-9,12H,10-11,13H2,1-6H3,(H2,19,20,21);1H
InChIKeyMZFLFMKBSBMBAA-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111250006) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
PubChem CID111250006
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-18(2,3)25-17(23)22(5)11-10-20-16(19-4)21-13-14-8-7-9-15(12-14)24-6;/h7-9,12H,10-11,13H2,1-6H3,(H2,19,20,21);1H
InChIKeyMZFLFMKBSBMBAA-UHFFFAOYSA-N
XLogP2.85
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.85
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

tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111877935
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CID 111251647
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
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2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
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1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111903415
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250630
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111250006) is tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cccc(OC)c1.I.
What is the InChIKey of tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The InChIKey is MZFLFMKBSBMBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-18(2,3)25-17(23)22(5)11-10-20-16(19-4)21-13-14-8-7-9-15(12-14)24-6;/h7-9,12H,10-11,13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111250006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).