1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C22H30F2IN3O3 — CID 111170910

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)NCCc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C22H29F2N3O3.HI/c1-4-25-22(26-13-11-16-5-8-18(28-2)9-6-16)27-14-12-17-7-10-19(29-3)20(15-17)30-21(23)24;/h5-10,15,21H,4,11-14H2,1-3H3,(H2,25,26,27);1H
InChIKeyBURWEYCKCDGQMA-UHFFFAOYSA-N
MW549.40 g/mol
LogP4.26
Rot. Bonds11

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111170910) has the molecular formula C22H30F2IN3O3 and a molecular weight of 549.40 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111170910
Molecular FormulaC22H30F2IN3O3
Molecular Weight549.40 g/mol
Exact Mass549.13
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)NCCc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C22H29F2N3O3.HI/c1-4-25-22(26-13-11-16-5-8-18(28-2)9-6-16)27-14-12-17-7-10-19(29-3)20(15-17)30-21(23)24;/h5-10,15,21H,4,11-14H2,1-3H3,(H2,25,26,27);1H
InChIKeyBURWEYCKCDGQMA-UHFFFAOYSA-N
XLogP4.26
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349839
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111223071
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922200
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169385
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide
CID 110958618

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111170910) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)cc1)NCCc1ccc(OC)c(OC(F)F)c1.I.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BURWEYCKCDGQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3.HI/c1-4-25-22(26-13-11-16-5-8-18(28-2)9-6-16)27-14-12-17-7-10-19(29-3)20(15-17)30-21(23)24;/h5-10,15,21H,4,11-14H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 549.40 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111170910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).