tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C22H39IN4O4 — CID 111573976

IUPACtert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCCCNC(=O)OC(C)(C)C)ccc1OC.I
InChIInChI=1S/C22H38N4O4.HI/c1-7-29-19-16-17(11-12-18(19)28-6)10-8-13-24-20(23-5)25-14-9-15-26-21(27)30-22(2,3)4;/h11-12,16H,7-10,13-15H2,1-6H3,(H,26,27)(H2,23,24,25);1H
InChIKeyPGYOXJHNLJAVPN-UHFFFAOYSA-N
MW550.48 g/mol
LogP3.72
Rot. Bonds11

About tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111573976) has the molecular formula C22H39IN4O4 and a molecular weight of 550.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111573976
Molecular FormulaC22H39IN4O4
Molecular Weight550.48 g/mol
Exact Mass550.20
IUPAC Nametert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCCCNC(=O)OC(C)(C)C)ccc1OC.I
InChIInChI=1S/C22H38N4O4.HI/c1-7-29-19-16-17(11-12-18(19)28-6)10-8-13-24-20(23-5)25-14-9-15-26-21(27)30-22(2,3)4;/h11-12,16H,7-10,13-15H2,1-6H3,(H,26,27)(H2,23,24,25);1H
InChIKeyPGYOXJHNLJAVPN-UHFFFAOYSA-N
XLogP3.72
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.72
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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111574187
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
tert-butyl N-[3-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887304
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574791
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111575031
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111574679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111573976) is tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCCCNC(=O)OC(C)(C)C)ccc1OC.I.
What is the InChIKey of tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is PGYOXJHNLJAVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4.HI/c1-7-29-19-16-17(11-12-18(19)28-6)10-8-13-24-20(23-5)25-14-9-15-26-21(27)30-22(2,3)4;/h11-12,16H,7-10,13-15H2,1-6H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 550.48 g/mol, XLogP of 3.72, 11 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-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111573976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).