2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C18H29BrClIN4 — CID 111317735

IUPAC2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H28BrClN4.HI/c1-4-21-18(22-12-14-5-6-15(19)11-17(14)20)23-16-7-9-24(10-8-16)13(2)3;/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyVLPPOPRXUZJQCJ-UHFFFAOYSA-N
MW543.72 g/mol
LogP4.65
Rot. Bonds5

About 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317735) has the molecular formula C18H29BrClIN4 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317735
Molecular FormulaC18H29BrClIN4
Molecular Weight543.72 g/mol
Exact Mass542.03
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H28BrClN4.HI/c1-4-21-18(22-12-14-5-6-15(19)11-17(14)20)23-16-7-9-24(10-8-16)13(2)3;/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyVLPPOPRXUZJQCJ-UHFFFAOYSA-N
XLogP4.65
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.65
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

2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
CID 110926151
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317157
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317537
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319339
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317711
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317139
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317735) is 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1Cl)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is VLPPOPRXUZJQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrClN4.HI/c1-4-21-18(22-12-14-5-6-15(19)11-17(14)20)23-16-7-9-24(10-8-16)13(2)3;/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 543.72 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).