1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine

C24H34FN5O2 — CID 111312684

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(NCCOC)cc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H34FN5O2/c1-26-24(28-17-19-3-9-22(10-4-19)27-11-14-31-2)29-18-23(30-12-15-32-16-13-30)20-5-7-21(25)8-6-20/h3-10,23,27H,11-18H2,1-2H3,(H2,26,28,29)
InChIKeyNDCWBANRUDABHN-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.62
Rot. Bonds10

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 111312684) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID111312684
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(NCCOC)cc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H34FN5O2/c1-26-24(28-17-19-3-9-22(10-4-19)27-11-14-31-2)29-18-23(30-12-15-32-16-13-30)20-5-7-21(25)8-6-20/h3-10,23,27H,11-18H2,1-2H3,(H2,26,28,29)
InChIKeyNDCWBANRUDABHN-UHFFFAOYSA-N
XLogP2.62
TPSA70.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111312007
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
CID 111311782
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-[(4-cyanophenyl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312399
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111311734
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
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-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine (CID 111312684) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine is C/N=C(/NCc1ccc(NCCOC)cc1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is NDCWBANRUDABHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-26-24(28-17-19-3-9-22(10-4-19)27-11-14-31-2)29-18-23(30-12-15-32-16-13-30)20-5-7-21(25)8-6-20/h3-10,23,27H,11-18H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 443.57 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111312684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).