1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide

C17H30IN3O — CID 111158338

IUPAC1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC(O)Cc1ccccc1)NCC.I
InChIInChI=1S/C17H29N3O.HI/c1-4-6-12-20(3)17(18-5-2)19-14-16(21)13-15-10-8-7-9-11-15;/h7-11,16,21H,4-6,12-14H2,1-3H3,(H,18,19);1H
InChIKeyWHNKQJUBNCMSPY-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.91
Rot. Bonds8

About 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide

1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide (PubChem CID 111158338) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
PubChem CID111158338
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC(O)Cc1ccccc1)NCC.I
InChIInChI=1S/C17H29N3O.HI/c1-4-6-12-20(3)17(18-5-2)19-14-16(21)13-15-10-8-7-9-11-15;/h7-11,16,21H,4-6,12-14H2,1-3H3,(H,18,19);1H
InChIKeyWHNKQJUBNCMSPY-UHFFFAOYSA-N
XLogP2.91
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.91
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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111288262
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
1-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111158887
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111159958
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-butyl-3-ethyl-1-methyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111158470
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111247920
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide (CID 111158338) is 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CC(O)Cc1ccccc1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide?
The InChIKey is WHNKQJUBNCMSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-4-6-12-20(3)17(18-5-2)19-14-16(21)13-15-10-8-7-9-11-15;/h7-11,16,21H,4-6,12-14H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide?
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).