1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine

C22H36N4 — CID 111807968

IUPAC1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H36N4/c23-22(25-18-21-9-6-10-21)24-13-4-5-14-26-15-11-20(12-16-26)17-19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2,(H3,23,24,25)
InChIKeyMITRWBIPMMITSO-UHFFFAOYSA-N
MW356.56 g/mol
LogP3.43
Rot. Bonds9

About 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine

1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine (PubChem CID 111807968) has the molecular formula C22H36N4 and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
PubChem CID111807968
Molecular FormulaC22H36N4
Molecular Weight356.56 g/mol
Exact Mass356.29
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H36N4/c23-22(25-18-21-9-6-10-21)24-13-4-5-14-26-15-11-20(12-16-26)17-19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2,(H3,23,24,25)
InChIKeyMITRWBIPMMITSO-UHFFFAOYSA-N
XLogP3.43
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083567
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
2-(cyclobutylmethyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034788
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083566
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111082428
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
2-(cyclobutylmethyl)-1-[3-(2-phenylethoxy)propyl]guanidine
CID 111074333
2-(cyclobutylmethyl)-1-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117526
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111042727
5-(4-benzylpiperidin-1-yl)-N'-hydroxypentanimidamide
CID 76905947
2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091675
N-[4-(4-benzylpiperidin-1-yl)butyl]morpholine-3-carboxamide
CID 119883692

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine (CID 111807968) is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine is N/C(=N\CC1CCC1)NCCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine?
The InChIKey is MITRWBIPMMITSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4/c23-22(25-18-21-9-6-10-21)24-13-4-5-14-26-15-11-20(12-16-26)17-19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2,(H3,23,24,25).
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine?
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine has a molecular weight of 356.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 111807968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).