2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine

C22H36N4O — CID 111620894

IUPAC2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C22H36N4O/c1-18-9-14-26(15-10-18)13-6-12-24-22(23-2)25-17-20-11-16-27-21(20)19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H2,23,24,25)
InChIKeyZEVVHXPWRLQFRR-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.05
Rot. Bonds7

About 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 111620894) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID111620894
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C22H36N4O/c1-18-9-14-26(15-10-18)13-6-12-24-22(23-2)25-17-20-11-16-27-21(20)19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H2,23,24,25)
InChIKeyZEVVHXPWRLQFRR-UHFFFAOYSA-N
XLogP3.05
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111620049
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620851
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111387502
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619900
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111620257
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 111620894) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine is C/N=C(/NCCCN1CCC(C)CC1)NCC1CCOC1c1ccccc1.
What is the InChIKey of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is ZEVVHXPWRLQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-18-9-14-26(15-10-18)13-6-12-24-22(23-2)25-17-20-11-16-27-21(20)19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 372.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111620894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).