1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine

C20H27N3O2 — CID 111237241

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCc2ccccc2)c1)NC(C)COC
InChIInChI=1S/C20H27N3O2/c1-16(14-24-3)23-20(21-2)22-13-18-10-7-11-19(12-18)25-15-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyGKZSIUCODXRMAS-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.97
Rot. Bonds8

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine

1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine (PubChem CID 111237241) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
PubChem CID111237241
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCc2ccccc2)c1)NC(C)COC
InChIInChI=1S/C20H27N3O2/c1-16(14-24-3)23-20(21-2)22-13-18-10-7-11-19(12-18)25-15-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyGKZSIUCODXRMAS-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.97
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

2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125270
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
1-(3-methoxypropyl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110973103
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
1-butan-2-yl-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110945336
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949529
1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234418

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine (CID 111237241) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine is C/N=C(/NCc1cccc(OCc2ccccc2)c1)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine?
The InChIKey is GKZSIUCODXRMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16(14-24-3)23-20(21-2)22-13-18-10-7-11-19(12-18)25-15-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111237241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).