2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C25H34N4O2 — CID 111685162

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C25H34N4O2/c1-19-8-7-9-23(16-19)31-20(2)17-27-25(26-3)28-18-21-10-12-22(13-11-21)24(30)29-14-5-4-6-15-29/h7-13,16,20H,4-6,14-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyPIJCUWJARRDSPU-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.75
Rot. Bonds7

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111685162) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111685162
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C25H34N4O2/c1-19-8-7-9-23(16-19)31-20(2)17-27-25(26-3)28-18-21-10-12-22(13-11-21)24(30)29-14-5-4-6-15-29/h7-13,16,20H,4-6,14-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyPIJCUWJARRDSPU-UHFFFAOYSA-N
XLogP3.75
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.75
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-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111678929
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
1-[4-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111686102
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111685465
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111684717
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111709753
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111844565

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111685162) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is PIJCUWJARRDSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19-8-7-9-23(16-19)31-20(2)17-27-25(26-3)28-18-21-10-12-22(13-11-21)24(30)29-14-5-4-6-15-29/h7-13,16,20H,4-6,14-15,17-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 422.57 g/mol, XLogP of 3.75, 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-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111685162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).