1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C23H33N5O — CID 111966593

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCc1ccccn1
InChIInChI=1S/C23H33N5O/c1-24-23(27-18-21-10-5-6-13-25-21)26-14-7-17-29-22-11-15-28(16-12-22)19-20-8-3-2-4-9-20/h2-6,8-10,13,22H,7,11-12,14-19H2,1H3,(H2,24,26,27)
InChIKeyLLYPRPRWCVCIFB-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.82
Rot. Bonds9

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111966593) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111966593
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCc1ccccn1
InChIInChI=1S/C23H33N5O/c1-24-23(27-18-21-10-5-6-13-25-21)26-14-7-17-29-22-11-15-28(16-12-22)19-20-8-3-2-4-9-20/h2-6,8-10,13,22H,7,11-12,14-19H2,1H3,(H2,24,26,27)
InChIKeyLLYPRPRWCVCIFB-UHFFFAOYSA-N
XLogP2.82
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.82
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-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109406487
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111966626
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999112
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-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111967540
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111967319
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111398093
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
1-(5-cyclohexyloxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762409
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970419
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110968232

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 111966593) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCc1ccccn1.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is LLYPRPRWCVCIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-24-23(27-18-21-10-5-6-13-25-21)26-14-7-17-29-22-11-15-28(16-12-22)19-20-8-3-2-4-9-20/h2-6,8-10,13,22H,7,11-12,14-19H2,1H3,(H2,24,26,27).
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 395.55 g/mol, XLogP of 2.82, 9 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]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111966593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).