1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine

C21H34N4S — CID 111991467

IUPAC1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCC(C)Sc1ccccc1)NC1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H34N4S/c1-17(26-20-10-4-3-5-11-20)16-23-21(22-2)24-18-12-14-25(15-13-18)19-8-6-7-9-19/h3-5,10-11,17-19H,6-9,12-16H2,1-2H3,(H2,22,23,24)
InChIKeySAJMYRMCTIREIR-UHFFFAOYSA-N
MW374.60 g/mol
LogP3.74
Rot. Bonds6

About 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine

1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111991467) has the molecular formula C21H34N4S and a molecular weight of 374.60 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111991467
Molecular FormulaC21H34N4S
Molecular Weight374.60 g/mol
Exact Mass374.25
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCC(C)Sc1ccccc1)NC1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H34N4S/c1-17(26-20-10-4-3-5-11-20)16-23-21(22-2)24-18-12-14-25(15-13-18)19-8-6-7-9-19/h3-5,10-11,17-19H,6-9,12-16H2,1-2H3,(H2,22,23,24)
InChIKeySAJMYRMCTIREIR-UHFFFAOYSA-N
XLogP3.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 53.74
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

2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
1-(1-cyclopentylpiperidin-4-yl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111992501
1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 111112035
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111677056
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111978527
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111978019
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111997540

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111991467) is 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(\NCC(C)Sc1ccccc1)NC1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is SAJMYRMCTIREIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4S/c1-17(26-20-10-4-3-5-11-20)16-23-21(22-2)24-18-12-14-25(15-13-18)19-8-6-7-9-19/h3-5,10-11,17-19H,6-9,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 374.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111991467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).