1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine

C14H22ClN3O2 — CID 111032330

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2/c1-2-19-10-3-8-17-14(16)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18)
InChIKeyQRMIGAQYUVJMKH-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.05
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine

1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine (PubChem CID 111032330) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
PubChem CID111032330
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2/c1-2-19-10-3-8-17-14(16)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18)
InChIKeyQRMIGAQYUVJMKH-UHFFFAOYSA-N
XLogP2.05
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.05
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-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031992
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 109467901
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 109467900
N-[3-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111101663
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111032317
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine (CID 111032330) is 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\N)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
The InChIKey is QRMIGAQYUVJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-2-19-10-3-8-17-14(16)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine?
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine has a molecular weight of 299.80 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111032330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).