1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C21H33FN4O2 — CID 111311912

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H33FN4O2/c1-23-21(24-9-2-12-28-16-17-3-4-17)25-15-20(26-10-13-27-14-11-26)18-5-7-19(22)8-6-18/h5-8,17,20H,2-4,9-16H2,1H3,(H2,23,24,25)
InChIKeyBIZYHPJIOODQLV-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.18
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111311912) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111311912
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H33FN4O2/c1-23-21(24-9-2-12-28-16-17-3-4-17)25-15-20(26-10-13-27-14-11-26)18-5-7-19(22)8-6-18/h5-8,17,20H,2-4,9-16H2,1H3,(H2,23,24,25)
InChIKeyBIZYHPJIOODQLV-UHFFFAOYSA-N
XLogP2.18
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.18
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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111765320
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111392151
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111392150
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111392835
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111311912) is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is BIZYHPJIOODQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-23-21(24-9-2-12-28-16-17-3-4-17)25-15-20(26-10-13-27-14-11-26)18-5-7-19(22)8-6-18/h5-8,17,20H,2-4,9-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 392.52 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111311912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).