1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C25H35N3O4 — CID 111646580

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H35N3O4/c1-26-25(27-12-6-13-30-17-22-11-14-31-18-22)28-16-21-9-10-23(24(15-21)29-2)32-19-20-7-4-3-5-8-20/h3-5,7-10,15,22H,6,11-14,16-19H2,1-2H3,(H2,26,27,28)
InChIKeyWBVHKPHOXWEXMF-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.38
Rot. Bonds12

About 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111646580) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111646580
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H35N3O4/c1-26-25(27-12-6-13-30-17-22-11-14-31-18-22)28-16-21-9-10-23(24(15-21)29-2)32-19-20-7-4-3-5-8-20/h3-5,7-10,15,22H,6,11-14,16-19H2,1-2H3,(H2,26,27,28)
InChIKeyWBVHKPHOXWEXMF-UHFFFAOYSA-N
XLogP3.38
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111391698
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111644190
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645308
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645307
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648285
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645568

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111646580) is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCc1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is WBVHKPHOXWEXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-26-25(27-12-6-13-30-17-22-11-14-31-18-22)28-16-21-9-10-23(24(15-21)29-2)32-19-20-7-4-3-5-8-20/h3-5,7-10,15,22H,6,11-14,16-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 441.57 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111646580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).