2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C21H36N4O — CID 111686008

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C21H36N4O/c1-16(2)25-11-7-9-19(15-25)14-24-21(22-5)23-13-18(4)26-20-10-6-8-17(3)12-20/h6,8,10,12,16,18-19H,7,9,11,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyHZCUNMUFRCPYCJ-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.05
Rot. Bonds7

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111686008) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111686008
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C21H36N4O/c1-16(2)25-11-7-9-19(15-25)14-24-21(22-5)23-13-18(4)26-20-10-6-8-17(3)12-20/h6,8,10,12,16,18-19H,7,9,11,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyHZCUNMUFRCPYCJ-UHFFFAOYSA-N
XLogP3.05
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.05
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-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111678697
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111660052
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111684912
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111685656
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111347407
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111292154
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686083
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111686008) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is HZCUNMUFRCPYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-16(2)25-11-7-9-19(15-25)14-24-21(22-5)23-13-18(4)26-20-10-6-8-17(3)12-20/h6,8,10,12,16,18-19H,7,9,11,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 360.55 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-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111686008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).