2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine

C20H25F2N3O — CID 59087962

IUPAC2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NO)NCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H25F2N3O/c1-20(2,3)16-7-4-15(5-8-16)13-24-19(25-26)23-11-10-14-6-9-17(21)18(22)12-14/h4-9,12,26H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyYBENXIILFGZCGL-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.93
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine

2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine (PubChem CID 59087962) has the molecular formula C20H25F2N3O and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine
PubChem CID59087962
Molecular FormulaC20H25F2N3O
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NO)NCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H25F2N3O/c1-20(2,3)16-7-4-15(5-8-16)13-24-19(25-26)23-11-10-14-6-9-17(21)18(22)12-14/h4-9,12,26H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyYBENXIILFGZCGL-UHFFFAOYSA-N
XLogP3.93
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.93
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111892130
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111792169
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111846893
N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine
CID 165377963
N-[2-(3,4-difluorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 110795396
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine (CID 59087962) is 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine is CC(C)(C)c1ccc(C/N=C(\NO)NCCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine?
The InChIKey is YBENXIILFGZCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O/c1-20(2,3)16-7-4-15(5-8-16)13-24-19(25-26)23-11-10-14-6-9-17(21)18(22)12-14/h4-9,12,26H,10-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine?
2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine has a molecular weight of 361.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine is sourced from PubChem (CID 59087962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).