1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H31F2IN6O — CID 111288684

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H30F2N6O.HI/c1-25-22(29(3)16-17-6-8-19(9-7-17)31-21(23)24)27-15-18-5-4-10-26-20(18)30-13-11-28(2)12-14-30;/h4-10,21H,11-16H2,1-3H3,(H,25,27);1H
InChIKeyBHHKYBIRSJKAKN-UHFFFAOYSA-N
MW560.43 g/mol
LogP3.26
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111288684) has the molecular formula C22H31F2IN6O and a molecular weight of 560.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111288684
Molecular FormulaC22H31F2IN6O
Molecular Weight560.43 g/mol
Exact Mass560.16
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H30F2N6O.HI/c1-25-22(29(3)16-17-6-8-19(9-7-17)31-21(23)24)27-15-18-5-4-10-26-20(18)30-13-11-28(2)12-14-30;/h4-10,21H,11-16H2,1-3H3,(H,25,27);1H
InChIKeyBHHKYBIRSJKAKN-UHFFFAOYSA-N
XLogP3.26
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288454
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111866017
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111271256
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111288521
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111288278
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287812
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111288418

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111288684) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is BHHKYBIRSJKAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6O.HI/c1-25-22(29(3)16-17-6-8-19(9-7-17)31-21(23)24)27-15-18-5-4-10-26-20(18)30-13-11-28(2)12-14-30;/h4-10,21H,11-16H2,1-3H3,(H,25,27);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 560.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111288684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).