1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine

C22H35N3O2 — CID 111715458

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
SMILESC#CCOc1ccc(CCN/C(=N/CC(CCO)CC(C)C)NCC)cc1
InChIInChI=1S/C22H35N3O2/c1-5-15-27-21-9-7-19(8-10-21)11-13-24-22(23-6-2)25-17-20(12-14-26)16-18(3)4/h1,7-10,18,20,26H,6,11-17H2,2-4H3,(H2,23,24,25)
InChIKeyYHNBAIXXRBURQG-UHFFFAOYSA-N
MW373.54 g/mol
LogP2.84
Rot. Bonds12

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine (PubChem CID 111715458) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
PubChem CID111715458
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
SMILESC#CCOc1ccc(CCN/C(=N/CC(CCO)CC(C)C)NCC)cc1
InChIInChI=1S/C22H35N3O2/c1-5-15-27-21-9-7-19(8-10-21)11-13-24-22(23-6-2)25-17-20(12-14-26)16-18(3)4/h1,7-10,18,20,26H,6,11-17H2,2-4H3,(H2,23,24,25)
InChIKeyYHNBAIXXRBURQG-UHFFFAOYSA-N
XLogP2.84
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.84
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714768
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-prop-2-ynylguanidine
CID 111715430
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111607700
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111715057
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193260
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715418
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111228051
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111713283

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine (CID 111715458) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine is C#CCOc1ccc(CCN/C(=N/CC(CCO)CC(C)C)NCC)cc1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The InChIKey is YHNBAIXXRBURQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-5-15-27-21-9-7-19(8-10-21)11-13-24-22(23-6-2)25-17-20(12-14-26)16-18(3)4/h1,7-10,18,20,26H,6,11-17H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine has a molecular weight of 373.54 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111715458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).