1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C20H32BrIN4 — CID 111771771

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC2(c3ccccc3Br)CC2)CC1.I
InChIInChI=1S/C20H31BrN4.HI/c1-3-12-25-13-8-16(9-14-25)24-19(22-2)23-15-20(10-11-20)17-6-4-5-7-18(17)21;/h4-7,16H,3,8-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyVDWZBIZOOUEHAJ-UHFFFAOYSA-N
MW535.31 g/mol
LogP4.14
Rot. Bonds6

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

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111771771) has the molecular formula C20H32BrIN4 and a molecular weight of 535.31 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111771771
Molecular FormulaC20H32BrIN4
Molecular Weight535.31 g/mol
Exact Mass534.09
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC2(c3ccccc3Br)CC2)CC1.I
InChIInChI=1S/C20H31BrN4.HI/c1-3-12-25-13-8-16(9-14-25)24-19(22-2)23-15-20(10-11-20)17-6-4-5-7-18(17)21;/h4-7,16H,3,8-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyVDWZBIZOOUEHAJ-UHFFFAOYSA-N
XLogP4.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111650163
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111649827
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111857255
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111018105
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019127
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111771771) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC2(c3ccccc3Br)CC2)CC1.I.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is VDWZBIZOOUEHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4.HI/c1-3-12-25-13-8-16(9-14-25)24-19(22-2)23-15-20(10-11-20)17-6-4-5-7-18(17)21;/h4-7,16H,3,8-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 535.31 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111771771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).