2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine

C17H28ClN3O — CID 111712823

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(Cl)cc1)NCC
InChIInChI=1S/C17H28ClN3O/c1-3-5-14(10-11-22)12-20-17(19-4-2)21-13-15-6-8-16(18)9-7-15/h6-9,14,22H,3-5,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyCCZSRVATJGQBAM-UHFFFAOYSA-N
MW325.88 g/mol
LogP3.19
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111712823) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111712823
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(Cl)cc1)NCC
InChIInChI=1S/C17H28ClN3O/c1-3-5-14(10-11-22)12-20-17(19-4-2)21-13-15-6-8-16(18)9-7-15/h6-9,14,22H,3-5,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyCCZSRVATJGQBAM-UHFFFAOYSA-N
XLogP3.19
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.19
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'}

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Related Compounds

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712920
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111712762
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713365
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111711916
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111713047

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111712823) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)CN/C(=N/Cc1ccc(Cl)cc1)NCC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is CCZSRVATJGQBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O/c1-3-5-14(10-11-22)12-20-17(19-4-2)21-13-15-6-8-16(18)9-7-15/h6-9,14,22H,3-5,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine has a molecular weight of 325.88 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111712823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).