1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

C16H26IN3O2 — CID 111834156

IUPAC1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NCCOc1ccccc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-2-17-15(19-13-16(20)9-6-10-16)18-11-12-21-14-7-4-3-5-8-14;/h3-5,7-8,20H,2,6,9-13H2,1H3,(H2,17,18,19);1H
InChIKeySQFJZHCTHIPFRT-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.15
Rot. Bonds7

About 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111834156) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111834156
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NCCOc1ccccc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-2-17-15(19-13-16(20)9-6-10-16)18-11-12-21-14-7-4-3-5-8-14;/h3-5,7-8,20H,2,6,9-13H2,1H3,(H2,17,18,19);1H
InChIKeySQFJZHCTHIPFRT-UHFFFAOYSA-N
XLogP2.15
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111004629
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276688
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826890
1-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571655
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462193
2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111006182
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111998337
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111834156) is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCC1)NCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is SQFJZHCTHIPFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-2-17-15(19-13-16(20)9-6-10-16)18-11-12-21-14-7-4-3-5-8-14;/h3-5,7-8,20H,2,6,9-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111834156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).