1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide

C18H22ClF2IN4O2 — CID 111708838

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C18H21ClF2N4O2.HI/c1-3-22-18(24-10-12-6-7-23-16(8-12)26-2)25-11-13-9-14(19)4-5-15(13)27-17(20)21;/h4-9,17H,3,10-11H2,1-2H3,(H2,22,24,25);1H
InChIKeyDKZUMDUZGLHTEL-UHFFFAOYSA-N
MW526.75 g/mol
LogP4.22
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111708838) has the molecular formula C18H22ClF2IN4O2 and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111708838
Molecular FormulaC18H22ClF2IN4O2
Molecular Weight526.75 g/mol
Exact Mass526.04
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C18H21ClF2N4O2.HI/c1-3-22-18(24-10-12-6-7-23-16(8-12)26-2)25-11-13-9-14(19)4-5-15(13)27-17(20)21;/h4-9,17H,3,10-11H2,1-2H3,(H2,22,24,25);1H
InChIKeyDKZUMDUZGLHTEL-UHFFFAOYSA-N
XLogP4.22
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.75
LogP ≤ 54.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111709085
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111708729
4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111708725
2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111990086
3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111709225
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111853969
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848024
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111358042
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126705

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111708838) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC)c1)NCc1cc(Cl)ccc1OC(F)F.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is DKZUMDUZGLHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O2.HI/c1-3-22-18(24-10-12-6-7-23-16(8-12)26-2)25-11-13-9-14(19)4-5-15(13)27-17(20)21;/h4-9,17H,3,10-11H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 526.75 g/mol, XLogP of 4.22, 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-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111708838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).