methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide

C18H27ClF2IN3O3 — CID 111709206

IUPACmethyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCCCCC(=O)OC.I
InChIInChI=1S/C18H26ClF2N3O3.HI/c1-3-22-18(23-10-6-4-5-7-16(25)26-2)24-12-13-11-14(19)8-9-15(13)27-17(20)21;/h8-9,11,17H,3-7,10,12H2,1-2H3,(H2,22,23,24);1H
InChIKeyOZPSVRVTNJPKIU-UHFFFAOYSA-N
MW533.79 g/mol
LogP4.35
Rot. Bonds11

About methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111709206) has the molecular formula C18H27ClF2IN3O3 and a molecular weight of 533.79 g/mol. Its IUPAC name is methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111709206
Molecular FormulaC18H27ClF2IN3O3
Molecular Weight533.79 g/mol
Exact Mass533.08
IUPAC Namemethyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCCCCC(=O)OC.I
InChIInChI=1S/C18H26ClF2N3O3.HI/c1-3-22-18(23-10-6-4-5-7-16(25)26-2)24-12-13-11-14(19)8-9-15(13)27-17(20)21;/h8-9,11,17H,3-7,10,12H2,1-2H3,(H2,22,23,24);1H
InChIKeyOZPSVRVTNJPKIU-UHFFFAOYSA-N
XLogP4.35
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.79
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111983980
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-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111708615
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111708873
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111709206) is methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is OZPSVRVTNJPKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF2N3O3.HI/c1-3-22-18(23-10-6-4-5-7-16(25)26-2)24-12-13-11-14(19)8-9-15(13)27-17(20)21;/h8-9,11,17H,3-7,10,12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 533.79 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111709206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).