1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

C20H26ClF2IN4O — CID 111708922

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN(C)C)c1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C20H25ClF2N4O.HI/c1-24-20(25-11-14-5-4-6-15(9-14)13-27(2)3)26-12-16-10-17(21)7-8-18(16)28-19(22)23;/h4-10,19H,11-13H2,1-3H3,(H2,24,25,26);1H
InChIKeyKJABTYJPJAEFNW-UHFFFAOYSA-N
MW538.81 g/mol
LogP4.49
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111708922) has the molecular formula C20H26ClF2IN4O and a molecular weight of 538.81 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111708922
Molecular FormulaC20H26ClF2IN4O
Molecular Weight538.81 g/mol
Exact Mass538.08
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN(C)C)c1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C20H25ClF2N4O.HI/c1-24-20(25-11-14-5-4-6-15(9-14)13-27(2)3)26-12-16-10-17(21)7-8-18(16)28-19(22)23;/h4-10,19H,11-13H2,1-3H3,(H2,24,25,26);1H
InChIKeyKJABTYJPJAEFNW-UHFFFAOYSA-N
XLogP4.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.81
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708814
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111709005
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111709343
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
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-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111708942
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111708922) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(CN(C)C)c1)NCc1cc(Cl)ccc1OC(F)F.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KJABTYJPJAEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O.HI/c1-24-20(25-11-14-5-4-6-15(9-14)13-27(2)3)26-12-16-10-17(21)7-8-18(16)28-19(22)23;/h4-10,19H,11-13H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.81 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111708922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).