2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

C19H28ClF2IN4O — CID 111995576

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/Cc2cc(Cl)ccc2OC(F)F)NCC)CC1.I
InChIInChI=1S/C19H27ClF2N4O.HI/c1-3-9-26-10-7-16(8-11-26)25-19(23-4-2)24-13-14-12-15(20)5-6-17(14)27-18(21)22;/h3,5-6,12,16,18H,1,4,7-11,13H2,2H3,(H2,23,24,25);1H
InChIKeyYEYBWQLDSZFJAZ-UHFFFAOYSA-N
MW528.81 g/mol
LogP4.26
Rot. Bonds8

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111995576) has the molecular formula C19H28ClF2IN4O and a molecular weight of 528.81 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111995576
Molecular FormulaC19H28ClF2IN4O
Molecular Weight528.81 g/mol
Exact Mass528.10
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/Cc2cc(Cl)ccc2OC(F)F)NCC)CC1.I
InChIInChI=1S/C19H27ClF2N4O.HI/c1-3-9-26-10-7-16(8-11-26)25-19(23-4-2)24-13-14-12-15(20)5-6-17(14)27-18(21)22;/h3,5-6,12,16,18H,1,4,7-11,13H2,2H3,(H2,23,24,25);1H
InChIKeyYEYBWQLDSZFJAZ-UHFFFAOYSA-N
XLogP4.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.81
LogP ≤ 54.26
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111992643
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111709088
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994352
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(1-cyclopropylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992210
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111919791

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (CID 111995576) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is C=CCN1CCC(N/C(=N/Cc2cc(Cl)ccc2OC(F)F)NCC)CC1.I.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is YEYBWQLDSZFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF2N4O.HI/c1-3-9-26-10-7-16(8-11-26)25-19(23-4-2)24-13-14-12-15(20)5-6-17(14)27-18(21)22;/h3,5-6,12,16,18H,1,4,7-11,13H2,2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 528.81 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111995576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).