1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H25F3IN3O — CID 109472590

IUPAC1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C16H24F3N3O.HI/c1-4-20-15(21-10-9-16(17,18)19)22-11-13-5-7-14(8-6-13)23-12(2)3;/h5-8,12H,4,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeySUUNOCMDDNWPFW-UHFFFAOYSA-N
MW459.29 g/mol
LogP4.10
Rot. Bonds7

About 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472590) has the molecular formula C16H25F3IN3O and a molecular weight of 459.29 g/mol. Its IUPAC name is 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472590
Molecular FormulaC16H25F3IN3O
Molecular Weight459.29 g/mol
Exact Mass459.10
IUPAC Name1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C16H24F3N3O.HI/c1-4-20-15(21-10-9-16(17,18)19)22-11-13-5-7-14(8-6-13)23-12(2)3;/h5-8,12H,4,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeySUUNOCMDDNWPFW-UHFFFAOYSA-N
XLogP4.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111867923
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109473577
4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109472168
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472803
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472590) is 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SUUNOCMDDNWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O.HI/c1-4-20-15(21-10-9-16(17,18)19)22-11-13-5-7-14(8-6-13)23-12(2)3;/h5-8,12H,4,9-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 459.29 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).