2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C18H28ClN3O2 — CID 111645450

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCOCC1CCOC1
InChIInChI=1S/C18H28ClN3O2/c1-2-20-18(22-12-16-6-3-4-7-17(16)19)21-9-5-10-23-13-15-8-11-24-14-15/h3-4,6-7,15H,2,5,8-14H2,1H3,(H2,20,21,22)
InChIKeyUXSMCXWYHIQIPI-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.84
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645450) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645450
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCOCC1CCOC1
InChIInChI=1S/C18H28ClN3O2/c1-2-20-18(22-12-16-6-3-4-7-17(16)19)21-9-5-10-23-13-15-8-11-24-14-15/h3-4,6-7,15H,2,5,8-14H2,1H3,(H2,20,21,22)
InChIKeyUXSMCXWYHIQIPI-UHFFFAOYSA-N
XLogP2.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111645979
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644319
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645528
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647738
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111646754

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645450) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccccc1Cl)NCCCOCC1CCOC1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is UXSMCXWYHIQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-2-20-18(22-12-16-6-3-4-7-17(16)19)21-9-5-10-23-13-15-8-11-24-14-15/h3-4,6-7,15H,2,5,8-14H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 353.89 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).