1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine

C20H31BrN4 — CID 111978526

IUPAC1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Br)cc1)NC1CCN(C2CCCCC2)CC1
InChIInChI=1S/C20H31BrN4/c1-22-20(23-15-16-7-9-17(21)10-8-16)24-18-11-13-25(14-12-18)19-5-3-2-4-6-19/h7-10,18-19H,2-6,11-15H2,1H3,(H2,22,23,24)
InChIKeyORFWJRLVLUUYPP-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.91
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine

1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine (PubChem CID 111978526) has the molecular formula C20H31BrN4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
PubChem CID111978526
Molecular FormulaC20H31BrN4
Molecular Weight407.40 g/mol
Exact Mass406.17
IUPAC Name1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Br)cc1)NC1CCN(C2CCCCC2)CC1
InChIInChI=1S/C20H31BrN4/c1-22-20(23-15-16-7-9-17(21)10-8-16)24-18-11-13-25(14-12-18)19-5-3-2-4-6-19/h7-10,18-19H,2-6,11-15H2,1H3,(H2,22,23,24)
InChIKeyORFWJRLVLUUYPP-UHFFFAOYSA-N
XLogP3.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.91
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'}

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Related Compounds

1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111997540
1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111978527
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918819
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992064
N-[(4-bromophenyl)methyl]-1-cyclopentylpiperidin-4-amine
CID 90423096
1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978031
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111919381
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978061

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine (CID 111978526) is 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine is C/N=C(\NCc1ccc(Br)cc1)NC1CCN(C2CCCCC2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine?
The InChIKey is ORFWJRLVLUUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4/c1-22-20(23-15-16-7-9-17(21)10-8-16)24-18-11-13-25(14-12-18)19-5-3-2-4-6-19/h7-10,18-19H,2-6,11-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine?
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine has a molecular weight of 407.40 g/mol, XLogP of 3.91, 4 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-cyclohexylpiperidin-4-yl)-2-methylguanidine is sourced from PubChem (CID 111978526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).