2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine

C16H25N3O2 — CID 111829963

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCC1(C)COC1
InChIInChI=1S/C16H25N3O2/c1-13-4-6-14(7-5-13)21-9-8-18-15(17-3)19-10-16(2)11-20-12-16/h4-7H,8-12H2,1-3H3,(H2,17,18,19)
InChIKeyDLWYDIMMJCHORX-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.58
Rot. Bonds6

About 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111829963) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111829963
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCC1(C)COC1
InChIInChI=1S/C16H25N3O2/c1-13-4-6-14(7-5-13)21-9-8-18-15(17-3)19-10-16(2)11-20-12-16/h4-7H,8-12H2,1-3H3,(H2,17,18,19)
InChIKeyDLWYDIMMJCHORX-UHFFFAOYSA-N
XLogP1.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.58
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-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826914
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832472
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111026889
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276396
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277841
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111829963) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccc(C)cc1)NCC1(C)COC1.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is DLWYDIMMJCHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-4-6-14(7-5-13)21-9-8-18-15(17-3)19-10-16(2)11-20-12-16/h4-7H,8-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 291.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111829963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).