2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine

C17H26ClN3O — CID 109498532

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC(O)c1ccc(Cl)cc1)NCC
InChIInChI=1S/C17H26ClN3O/c1-4-6-7-12-21(3)17(19-5-2)20-13-16(22)14-8-10-15(18)11-9-14/h4,8-11,16,22H,1,5-7,12-13H2,2-3H3,(H,19,20)
InChIKeyXZUMNYRFUDIFIE-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine (PubChem CID 109498532) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
PubChem CID109498532
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC(O)c1ccc(Cl)cc1)NCC
InChIInChI=1S/C17H26ClN3O/c1-4-6-7-12-21(3)17(19-5-2)20-13-16(22)14-8-10-15(18)11-9-14/h4,8-11,16,22H,1,5-7,12-13H2,2-3H3,(H,19,20)
InChIKeyXZUMNYRFUDIFIE-UHFFFAOYSA-N
XLogP3.24
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499323
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981656
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 111375872
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498990
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498597
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine (CID 109498532) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CC(O)c1ccc(Cl)cc1)NCC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The InChIKey is XZUMNYRFUDIFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-4-6-7-12-21(3)17(19-5-2)20-13-16(22)14-8-10-15(18)11-9-14/h4,8-11,16,22H,1,5-7,12-13H2,2-3H3,(H,19,20).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine has a molecular weight of 323.87 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).