2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine

C17H26F2N4O3 — CID 111051758

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1OC(F)F
InChIInChI=1S/C17H26F2N4O3/c1-24-14-4-3-13(11-15(14)26-16(18)19)12-22-17(20)21-5-2-6-23-7-9-25-10-8-23/h3-4,11,16H,2,5-10,12H2,1H3,(H3,20,21,22)
InChIKeySQAVBEOSTVVLNL-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.42
Rot. Bonds9

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111051758) has the molecular formula C17H26F2N4O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111051758
Molecular FormulaC17H26F2N4O3
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1OC(F)F
InChIInChI=1S/C17H26F2N4O3/c1-24-14-4-3-13(11-15(14)26-16(18)19)12-22-17(20)21-5-2-6-23-7-9-25-10-8-23/h3-4,11,16H,2,5-10,12H2,1H3,(H3,20,21,22)
InChIKeySQAVBEOSTVVLNL-UHFFFAOYSA-N
XLogP1.42
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.42
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

2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111096741
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096740
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111201664

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111051758) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine is COc1ccc(C/N=C(\N)NCCCN2CCOCC2)cc1OC(F)F.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is SQAVBEOSTVVLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O3/c1-24-14-4-3-13(11-15(14)26-16(18)19)12-22-17(20)21-5-2-6-23-7-9-25-10-8-23/h3-4,11,16H,2,5-10,12H2,1H3,(H3,20,21,22).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 372.42 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111051758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).