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

C21H27BrN4 — CID 110986550

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H27BrN4/c1-23-21(24-15-18-8-5-9-19(22)14-18)25-20-10-12-26(13-11-20)16-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyXIIQBWLZPHZBFR-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.78
Rot. Bonds5

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

1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine (PubChem CID 110986550) has the molecular formula C21H27BrN4 and a molecular weight of 415.38 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
PubChem CID110986550
Molecular FormulaC21H27BrN4
Molecular Weight415.38 g/mol
Exact Mass414.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H27BrN4/c1-23-21(24-15-18-8-5-9-19(22)14-18)25-20-10-12-26(13-11-20)16-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyXIIQBWLZPHZBFR-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.78
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-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110985329
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110987621
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110986487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine (CID 110986550) is 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine?
The InChIKey is XIIQBWLZPHZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4/c1-23-21(24-15-18-8-5-9-19(22)14-18)25-20-10-12-26(13-11-20)16-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine has a molecular weight of 415.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110986550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).