1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H33F2N3O4 — CID 111642064

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCOCC2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C21H33F2N3O4/c1-3-29-19-13-17(5-6-18(19)30-20(22)23)14-26-21(24-2)25-9-4-10-28-15-16-7-11-27-12-8-16/h5-6,13,16,20H,3-4,7-12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyNCWQIEYZNDMXOH-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.18
Rot. Bonds12

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642064) has the molecular formula C21H33F2N3O4 and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642064
Molecular FormulaC21H33F2N3O4
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCOCC2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C21H33F2N3O4/c1-3-29-19-13-17(5-6-18(19)30-20(22)23)14-26-21(24-2)25-9-4-10-28-15-16-7-11-27-12-8-16/h5-6,13,16,20H,3-4,7-12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyNCWQIEYZNDMXOH-UHFFFAOYSA-N
XLogP3.18
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.18
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-[[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
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647787
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642030
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642064) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCOc1cc(CN/C(=N/C)NCCCOCC2CCOCC2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is NCWQIEYZNDMXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O4/c1-3-29-19-13-17(5-6-18(19)30-20(22)23)14-26-21(24-2)25-9-4-10-28-15-16-7-11-27-12-8-16/h5-6,13,16,20H,3-4,7-12,14-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 429.51 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).