1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine

C23H39N5 — CID 109458214

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)C1CCCC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H39N5/c1-19-17-21(13-15-28(19)18-20-9-5-4-6-10-20)26-23(24-2)25-14-16-27(3)22-11-7-8-12-22/h4-6,9-10,19,21-22H,7-8,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyPHXBAAKQEFOUIY-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.08
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 109458214) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID109458214
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)C1CCCC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H39N5/c1-19-17-21(13-15-28(19)18-20-9-5-4-6-10-20)26-23(24-2)25-14-16-27(3)22-11-7-8-12-22/h4-6,9-10,19,21-22H,7-8,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyPHXBAAKQEFOUIY-UHFFFAOYSA-N
XLogP3.08
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.08
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-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 109459094
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
CID 110985712
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 109457334
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine (CID 109458214) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)C1CCCC1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is PHXBAAKQEFOUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-19-17-21(13-15-28(19)18-20-9-5-4-6-10-20)26-23(24-2)25-14-16-27(3)22-11-7-8-12-22/h4-6,9-10,19,21-22H,7-8,11-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 385.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 109458214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).