1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C18H30FN3O — CID 111714656

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C18H30FN3O/c1-4-20-18(21-12-15-6-5-7-17(19)11-15)22-13-16(8-9-23)10-14(2)3/h5-7,11,14,16,23H,4,8-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyAUOKJQUUYNLNPB-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.93
Rot. Bonds9

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111714656) has the molecular formula C18H30FN3O and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111714656
Molecular FormulaC18H30FN3O
Molecular Weight323.46 g/mol
Exact Mass323.24
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C18H30FN3O/c1-4-20-18(21-12-15-6-5-7-17(19)11-15)22-13-16(8-9-23)10-14(2)3/h5-7,11,14,16,23H,4,8-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyAUOKJQUUYNLNPB-UHFFFAOYSA-N
XLogP2.93
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.93
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'}

Analyze 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]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-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714623
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111715153
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111715674
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111714656) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is AUOKJQUUYNLNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O/c1-4-20-18(21-12-15-6-5-7-17(19)11-15)22-13-16(8-9-23)10-14(2)3/h5-7,11,14,16,23H,4,8-10,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 323.46 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111714656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).