1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H30BrIN4O — CID 111315851

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)N1CCOCC1)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-19(2,24-8-10-25-11-9-24)13-22-18(21-3)23-17-12-16(17)14-4-6-15(20)7-5-14;/h4-7,16-17H,8-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyCNYBCDBKAMMKPT-UHFFFAOYSA-N
MW537.28 g/mol
LogP3.20
Rot. Bonds5

About 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111315851) has the molecular formula C19H30BrIN4O and a molecular weight of 537.28 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111315851
Molecular FormulaC19H30BrIN4O
Molecular Weight537.28 g/mol
Exact Mass536.06
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)N1CCOCC1)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-19(2,24-8-10-25-11-9-24)13-22-18(21-3)23-17-12-16(17)14-4-6-15(20)7-5-14;/h4-7,16-17H,8-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyCNYBCDBKAMMKPT-UHFFFAOYSA-N
XLogP3.20
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.28
LogP ≤ 53.20
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-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 111321564
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111752989
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535709
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952734
N-[2-(4-bromophenyl)cyclopropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725788
N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide
CID 111314184
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413054
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586448

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111315851) is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)(C)N1CCOCC1)NC1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is CNYBCDBKAMMKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O.HI/c1-19(2,24-8-10-25-11-9-24)13-22-18(21-3)23-17-12-16(17)14-4-6-15(20)7-5-14;/h4-7,16-17H,8-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 537.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111315851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).