1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C21H36N4O — CID 111548947

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(\NCC(OC)C(C)(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H36N4O/c1-21(2,3)19(26-5)15-23-20(22-4)24-18-11-13-25(14-12-18)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H2,22,23,24)
InChIKeyLCGINUOWNACNSN-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.88
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111548947) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111548947
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(\NCC(OC)C(C)(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H36N4O/c1-21(2,3)19(26-5)15-23-20(22-4)24-18-11-13-25(14-12-18)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H2,22,23,24)
InChIKeyLCGINUOWNACNSN-UHFFFAOYSA-N
XLogP2.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110987458
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 111779446
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 110987442
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
1-(1-benzylpiperidin-4-yl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110986688
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111790828
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111548951
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111548947) is 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is C/N=C(\NCC(OC)C(C)(C)C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is LCGINUOWNACNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-21(2,3)19(26-5)15-23-20(22-4)24-18-11-13-25(14-12-18)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 360.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111548947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).