1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine

C18H29N3O2 — CID 111322060

IUPAC1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(O)CCOCC1)NC(C)c1ccccc1C
InChIInChI=1S/C18H29N3O2/c1-4-19-17(20-13-18(22)9-11-23-12-10-18)21-15(3)16-8-6-5-7-14(16)2/h5-8,15,22H,4,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyFKAYQTXGUSJRPG-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.15
Rot. Bonds5

About 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine

1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine (PubChem CID 111322060) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
PubChem CID111322060
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(O)CCOCC1)NC(C)c1ccccc1C
InChIInChI=1S/C18H29N3O2/c1-4-19-17(20-13-18(22)9-11-23-12-10-18)21-15(3)16-8-6-5-7-14(16)2/h5-8,15,22H,4,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyFKAYQTXGUSJRPG-UHFFFAOYSA-N
XLogP2.15
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111321973
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111319647
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111371690
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
N-[2-[[ethylamino-[1-(2-methylphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111321960
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319760
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine (CID 111322060) is 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine is CCN/C(=N\CC1(O)CCOCC1)NC(C)c1ccccc1C.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine?
The InChIKey is FKAYQTXGUSJRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-19-17(20-13-18(22)9-11-23-12-10-18)21-15(3)16-8-6-5-7-14(16)2/h5-8,15,22H,4,9-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine?
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111322060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).