2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine

C17H28BrN3O — CID 111711983

IUPAC2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1cccc(Br)c1)NCC
InChIInChI=1S/C17H28BrN3O/c1-3-6-14(9-10-22)12-20-17(19-4-2)21-13-15-7-5-8-16(18)11-15/h5,7-8,11,14,22H,3-4,6,9-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyCAYOEMLDIWTNMX-UHFFFAOYSA-N
MW370.34 g/mol
LogP3.30
Rot. Bonds9

About 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine

2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111711983) has the molecular formula C17H28BrN3O and a molecular weight of 370.34 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111711983
Molecular FormulaC17H28BrN3O
Molecular Weight370.34 g/mol
Exact Mass369.14
IUPAC Name2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1cccc(Br)c1)NCC
InChIInChI=1S/C17H28BrN3O/c1-3-6-14(9-10-22)12-20-17(19-4-2)21-13-15-7-5-8-16(18)11-15/h5,7-8,11,14,22H,3-4,6,9-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyCAYOEMLDIWTNMX-UHFFFAOYSA-N
XLogP3.30
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 53.30
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 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]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

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713365
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712056
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111713268
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713424
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714623

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111711983) is 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)CN/C(=N/Cc1cccc(Br)c1)NCC.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is CAYOEMLDIWTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O/c1-3-6-14(9-10-22)12-20-17(19-4-2)21-13-15-7-5-8-16(18)11-15/h5,7-8,11,14,22H,3-4,6,9-10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine has a molecular weight of 370.34 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111711983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).