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

C24H41N5O — CID 111967319

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H41N5O/c1-3-29-15-7-11-22(29)19-27-24(25-2)26-14-8-18-30-23-12-16-28(17-13-23)20-21-9-5-4-6-10-21/h4-6,9-10,22-23H,3,7-8,11-20H2,1-2H3,(H2,25,26,27)
InChIKeyKLNNRHFAQORZIW-UHFFFAOYSA-N
MW415.63 g/mol
LogP2.71
Rot. Bonds10

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

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111967319) has the molecular formula C24H41N5O and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111967319
Molecular FormulaC24H41N5O
Molecular Weight415.63 g/mol
Exact Mass415.33
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H41N5O/c1-3-29-15-7-11-22(29)19-27-24(25-2)26-14-8-18-30-23-12-16-28(17-13-23)20-21-9-5-4-6-10-21/h4-6,9-10,22-23H,3,7-8,11-20H2,1-2H3,(H2,25,26,27)
InChIKeyKLNNRHFAQORZIW-UHFFFAOYSA-N
XLogP2.71
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262723
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262170
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111966626
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262722
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110986584
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999112
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111262449
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111967540
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262448

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111967319) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N\C)NCCCOC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is KLNNRHFAQORZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O/c1-3-29-15-7-11-22(29)19-27-24(25-2)26-14-8-18-30-23-12-16-28(17-13-23)20-21-9-5-4-6-10-21/h4-6,9-10,22-23H,3,7-8,11-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 415.63 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111967319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).