1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H39IN4O2 — CID 111692757

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OCCOC)cc1.I
InChIInChI=1S/C21H38N4O2.HI/c1-17(2)25(18(3)4)13-7-12-23-21(22-5)24-16-19-8-10-20(11-9-19)27-15-14-26-6;/h8-11,17-18H,7,12-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyYMKHRBQLVDNFOU-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.50
Rot. Bonds12

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111692757) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111692757
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OCCOC)cc1.I
InChIInChI=1S/C21H38N4O2.HI/c1-17(2)25(18(3)4)13-7-12-23-21(22-5)24-16-19-8-10-20(11-9-19)27-15-14-26-6;/h8-11,17-18H,7,12-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyYMKHRBQLVDNFOU-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
methyl N-[4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111692154
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973477
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405803
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692331
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111692757) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OCCOC)cc1.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YMKHRBQLVDNFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-17(2)25(18(3)4)13-7-12-23-21(22-5)24-16-19-8-10-20(11-9-19)27-15-14-26-6;/h8-11,17-18H,7,12-16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111692757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).