1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine

C20H29N3O3 — CID 111664469

IUPAC1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCOc1cccc(C)c1
InChIInChI=1S/C20H29N3O3/c1-5-21-19(22-11-12-25-17-8-6-7-15(2)13-17)23-14-20(4,24)18-10-9-16(3)26-18/h6-10,13,24H,5,11-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyQLKMTPKRGQRWCT-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.74
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 111664469) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine
PubChem CID111664469
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCOc1cccc(C)c1
InChIInChI=1S/C20H29N3O3/c1-5-21-19(22-11-12-25-17-8-6-7-15(2)13-17)23-14-20(4,24)18-10-9-16(3)26-18/h6-10,13,24H,5,11-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyQLKMTPKRGQRWCT-UHFFFAOYSA-N
XLogP2.74
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111664468
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111663908
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671469
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664532
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111664527
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]acetamide
CID 111366781
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672591
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664449
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine (CID 111664469) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCOc1cccc(C)c1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine?
The InChIKey is QLKMTPKRGQRWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-5-21-19(22-11-12-25-17-8-6-7-15(2)13-17)23-14-20(4,24)18-10-9-16(3)26-18/h6-10,13,24H,5,11-12,14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111664469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).