2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C20H34ClN5O — CID 111680720

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C20H34ClN5O/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyDIGIIJHDACLBHP-UHFFFAOYSA-N
MW395.98 g/mol
LogP2.30
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111680720) has the molecular formula C20H34ClN5O and a molecular weight of 395.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111680720
Molecular FormulaC20H34ClN5O
Molecular Weight395.98 g/mol
Exact Mass395.25
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C20H34ClN5O/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyDIGIIJHDACLBHP-UHFFFAOYSA-N
XLogP2.30
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111680719
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111678614
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111683342
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111680502
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704596
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111678364
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 109493055
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111680557

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111680720) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCN1CCCN(C)CC1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is DIGIIJHDACLBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5O/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 395.98 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111680720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).