1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide

C18H31BrIN3O2 — CID 111275828

IUPAC1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C18H30BrN3O2.HI/c1-5-20-18(21-10-16(23)13-24-12-14(2)3)22(4)11-15-8-6-7-9-17(15)19;/h6-9,14,16,23H,5,10-13H2,1-4H3,(H,20,21);1H
InChIKeyZGXMKCNLDADXMW-UHFFFAOYSA-N
MW528.27 g/mol
LogP3.50
Rot. Bonds9

About 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide

1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide (PubChem CID 111275828) has the molecular formula C18H31BrIN3O2 and a molecular weight of 528.27 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
PubChem CID111275828
Molecular FormulaC18H31BrIN3O2
Molecular Weight528.27 g/mol
Exact Mass527.06
IUPAC Name1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C18H30BrN3O2.HI/c1-5-20-18(21-10-16(23)13-24-12-14(2)3)22(4)11-15-8-6-7-9-17(15)19;/h6-9,14,16,23H,5,10-13H2,1-4H3,(H,20,21);1H
InChIKeyZGXMKCNLDADXMW-UHFFFAOYSA-N
XLogP3.50
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.27
LogP ≤ 53.50
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

1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294938
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 111275822
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293244
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378653
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
1-[(2-bromophenyl)methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111276057

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide (CID 111275828) is 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)COCC(C)C)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
The InChIKey is ZGXMKCNLDADXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN3O2.HI/c1-5-20-18(21-10-16(23)13-24-12-14(2)3)22(4)11-15-8-6-7-9-17(15)19;/h6-9,14,16,23H,5,10-13H2,1-4H3,(H,20,21);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide has a molecular weight of 528.27 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111275828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).