1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide

C20H28IN3O — CID 111991326

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC(C)C(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(22-14-17-9-8-12-19(24)13-17)23-16(3)15(2)18-10-6-5-7-11-18;/h5-13,15-16,24H,4,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyLOUGAHNRVRKHMU-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.26
Rot. Bonds6

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111991326) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111991326
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC(C)C(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(22-14-17-9-8-12-19(24)13-17)23-16(3)15(2)18-10-6-5-7-11-18;/h5-13,15-16,24H,4,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyLOUGAHNRVRKHMU-UHFFFAOYSA-N
XLogP4.26
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.26
H-Bond Donors ≤ 53
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-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995400
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111331064
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide (CID 111991326) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(O)c1)NC(C)C(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is LOUGAHNRVRKHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-4-21-20(22-14-17-9-8-12-19(24)13-17)23-16(3)15(2)18-10-6-5-7-11-18;/h5-13,15-16,24H,4,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111991326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).