1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide

C18H29BrIN3O2 — CID 111293244

IUPAC1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H28BrN3O2.HI/c1-3-20-18(21-10-17(23)13-24-12-15-4-5-15)22(2)11-14-6-8-16(19)9-7-14;/h6-9,15,17,23H,3-5,10-13H2,1-2H3,(H,20,21);1H
InChIKeyZRKKITAVKGTEPN-UHFFFAOYSA-N
MW526.26 g/mol
LogP3.25
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111293244) has the molecular formula C18H29BrIN3O2 and a molecular weight of 526.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111293244
Molecular FormulaC18H29BrIN3O2
Molecular Weight526.26 g/mol
Exact Mass525.05
IUPAC Name1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H28BrN3O2.HI/c1-3-20-18(21-10-17(23)13-24-12-15-4-5-15)22(2)11-14-6-8-16(19)9-7-14;/h6-9,15,17,23H,3-5,10-13H2,1-2H3,(H,20,21);1H
InChIKeyZRKKITAVKGTEPN-UHFFFAOYSA-N
XLogP3.25
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.26
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414534
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294938
1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 111275828
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111293294
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272960

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111293244) is 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is ZRKKITAVKGTEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2.HI/c1-3-20-18(21-10-17(23)13-24-12-15-4-5-15)22(2)11-14-6-8-16(19)9-7-14;/h6-9,15,17,23H,3-5,10-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 526.26 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111293244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).