1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine

C18H21ClF2N4O2 — CID 111709085

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H21ClF2N4O2/c1-3-22-18(24-10-12-4-7-16(26-2)23-9-12)25-11-13-8-14(19)5-6-15(13)27-17(20)21/h4-9,17H,3,10-11H2,1-2H3,(H2,22,24,25)
InChIKeySCORTAWPOZENMX-UHFFFAOYSA-N
MW398.84 g/mol
LogP3.60
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111709085) has the molecular formula C18H21ClF2N4O2 and a molecular weight of 398.84 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
PubChem CID111709085
Molecular FormulaC18H21ClF2N4O2
Molecular Weight398.84 g/mol
Exact Mass398.13
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H21ClF2N4O2/c1-3-22-18(24-10-12-4-7-16(26-2)23-9-12)25-11-13-8-14(19)5-6-15(13)27-17(20)21/h4-9,17H,3,10-11H2,1-2H3,(H2,22,24,25)
InChIKeySCORTAWPOZENMX-UHFFFAOYSA-N
XLogP3.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111708838
4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111708725
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111708729
methyl N-[4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111708720
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111708572
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176597
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111265103
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350
3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111709225
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111990086
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine (CID 111709085) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)nc1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is SCORTAWPOZENMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O2/c1-3-22-18(24-10-12-4-7-16(26-2)23-9-12)25-11-13-8-14(19)5-6-15(13)27-17(20)21/h4-9,17H,3,10-11H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 398.84 g/mol, XLogP of 3.60, 8 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]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111709085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).