2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide

C21H30F2IN5O2 — CID 111564103

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCc1nccn1C(F)F.I
InChIInChI=1S/C21H29F2N5O2.HI/c1-3-24-21(27-14-18-25-11-12-28(18)20(22)23)26-13-15-7-6-10-17(29-2)19(15)30-16-8-4-5-9-16;/h6-7,10-12,16,20H,3-5,8-9,13-14H2,1-2H3,(H2,24,26,27);1H
InChIKeyRAWITTFOEHZKEL-UHFFFAOYSA-N
MW549.40 g/mol
LogP4.48
Rot. Bonds9

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111564103) has the molecular formula C21H30F2IN5O2 and a molecular weight of 549.40 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111564103
Molecular FormulaC21H30F2IN5O2
Molecular Weight549.40 g/mol
Exact Mass549.14
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCc1nccn1C(F)F.I
InChIInChI=1S/C21H29F2N5O2.HI/c1-3-24-21(27-14-18-25-11-12-28(18)20(22)23)26-13-15-7-6-10-17(29-2)19(15)30-16-8-4-5-9-16;/h6-7,10-12,16,20H,3-5,8-9,13-14H2,1-2H3,(H2,24,26,27);1H
InChIKeyRAWITTFOEHZKEL-UHFFFAOYSA-N
XLogP4.48
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111564438
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111564762
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111564439
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111564223
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830380
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111564568

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide (CID 111564103) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCc1nccn1C(F)F.I.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is RAWITTFOEHZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O2.HI/c1-3-24-21(27-14-18-25-11-12-28(18)20(22)23)26-13-15-7-6-10-17(29-2)19(15)30-16-8-4-5-9-16;/h6-7,10-12,16,20H,3-5,8-9,13-14H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 549.40 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111564103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).