1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

C18H27ClF2N4O2 — CID 111709391

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H27ClF2N4O2/c1-22-18(23-6-2-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24)
InChIKeyNFTUSNBGBCNTAA-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.72
Rot. Bonds9

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111709391) has the molecular formula C18H27ClF2N4O2 and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111709391
Molecular FormulaC18H27ClF2N4O2
Molecular Weight404.89 g/mol
Exact Mass404.18
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H27ClF2N4O2/c1-22-18(23-6-2-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24)
InChIKeyNFTUSNBGBCNTAA-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111988927
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111708782
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111709391) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCN1CCOCC1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is NFTUSNBGBCNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N4O2/c1-22-18(23-6-2-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 404.89 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).