1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C20H32FN3O3 — CID 111642592

IUPAC1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCCOCC1CCOCC1
InChIInChI=1S/C20H32FN3O3/c1-3-22-20(24-14-17-5-6-19(25-2)18(21)13-17)23-9-4-10-27-15-16-7-11-26-12-8-16/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyNHMHVHMIACZXQA-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.72
Rot. Bonds10

About 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642592) has the molecular formula C20H32FN3O3 and a molecular weight of 381.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642592
Molecular FormulaC20H32FN3O3
Molecular Weight381.49 g/mol
Exact Mass381.24
IUPAC Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCCOCC1CCOCC1
InChIInChI=1S/C20H32FN3O3/c1-3-22-20(24-14-17-5-6-19(25-2)18(21)13-17)23-9-4-10-27-15-16-7-11-26-12-8-16/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyNHMHVHMIACZXQA-UHFFFAOYSA-N
XLogP2.72
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643933
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646500
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552
N-ethyl-4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111644717
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643994
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643865
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818538

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642592) is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(F)c1)NCCCOCC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is NHMHVHMIACZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3/c1-3-22-20(24-14-17-5-6-19(25-2)18(21)13-17)23-9-4-10-27-15-16-7-11-26-12-8-16/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 381.49 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).