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

C17H26ClN3O — CID 111319760

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O/c1-3-19-16(20-12-17(22)10-4-5-11-17)21-13(2)14-6-8-15(18)9-7-14/h6-9,13,22H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyTYKXZVYWUAKXBU-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.26
Rot. Bonds5

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

1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (PubChem CID 111319760) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
PubChem CID111319760
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O/c1-3-19-16(20-12-17(22)10-4-5-11-17)21-13(2)14-6-8-15(18)9-7-14/h6-9,13,22H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyTYKXZVYWUAKXBU-UHFFFAOYSA-N
XLogP3.26
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.26
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'}

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319572
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111321973
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111319647
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000387
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111371690
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172407
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319745
1-[[1-(4-chlorophenyl)ethylamino]methyl]cyclohexan-1-ol
CID 54965453
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111990084
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 75512847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (CID 111319760) is 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCC1)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is TYKXZVYWUAKXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-3-19-16(20-12-17(22)10-4-5-11-17)21-13(2)14-6-8-15(18)9-7-14/h6-9,13,22H,3-5,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 323.87 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 111319760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).