1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

C20H32BrIN4O — CID 111978031

IUPAC1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C20H31BrN4O.HI/c1-4-16(5-2)19(26)25-12-10-18(11-13-25)24-20(22-3)23-14-15-6-8-17(21)9-7-15;/h6-9,16,18H,4-5,10-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyAIAHGEGPEXOJPR-UHFFFAOYSA-N
MW551.31 g/mol
LogP4.16
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (PubChem CID 111978031) has the molecular formula C20H32BrIN4O and a molecular weight of 551.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
PubChem CID111978031
Molecular FormulaC20H32BrIN4O
Molecular Weight551.31 g/mol
Exact Mass550.08
IUPAC Name1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C20H31BrN4O.HI/c1-4-16(5-2)19(26)25-12-10-18(11-13-25)24-20(22-3)23-14-15-6-8-17(21)9-7-15;/h6-9,16,18H,4-5,10-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyAIAHGEGPEXOJPR-UHFFFAOYSA-N
XLogP4.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.31
LogP ≤ 54.16
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-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978061
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977980
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111917786
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111984317
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (CID 111978031) is 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is CCC(CC)C(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The InChIKey is AIAHGEGPEXOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O.HI/c1-4-16(5-2)19(26)25-12-10-18(11-13-25)24-20(22-3)23-14-15-6-8-17(21)9-7-15;/h6-9,16,18H,4-5,10-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide has a molecular weight of 551.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111978031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).