1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H31F2IN4O — CID 111866257

IUPAC1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C19H30F2N4O.HI/c1-22-19(23-12-13-25(2)16-9-4-3-5-10-16)24-14-15-8-6-7-11-17(15)26-18(20)21;/h6-8,11,16,18H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyHIFMSXABPAUHQO-UHFFFAOYSA-N
MW496.38 g/mol
LogP3.84
Rot. Bonds8

About 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111866257) has the molecular formula C19H31F2IN4O and a molecular weight of 496.38 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111866257
Molecular FormulaC19H31F2IN4O
Molecular Weight496.38 g/mol
Exact Mass496.15
IUPAC Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C19H30F2N4O.HI/c1-22-19(23-12-13-25(2)16-9-4-3-5-10-16)24-14-15-8-6-7-11-17(15)26-18(20)21;/h6-8,11,16,18H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyHIFMSXABPAUHQO-UHFFFAOYSA-N
XLogP3.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.84
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-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983444
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864710
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111838400
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111903228
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865723
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
N-cyclohexyl-2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111865007
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111866257) is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)C1CCCCC1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HIFMSXABPAUHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O.HI/c1-22-19(23-12-13-25(2)16-9-4-3-5-10-16)24-14-15-8-6-7-11-17(15)26-18(20)21;/h6-8,11,16,18H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111866257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).