1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C24H33FN6O — CID 111311966

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H33FN6O/c1-26-24(28-17-19-4-9-23(27-16-19)31-10-2-3-11-31)29-18-22(30-12-14-32-15-13-30)20-5-7-21(25)8-6-20/h4-9,16,22H,2-3,10-15,17-18H2,1H3,(H2,26,28,29)
InChIKeyFLUCNXKPMNFCKV-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.56
Rot. Bonds7

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111311966) has the molecular formula C24H33FN6O and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111311966
Molecular FormulaC24H33FN6O
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H33FN6O/c1-26-24(28-17-19-4-9-23(27-16-19)31-10-2-3-11-31)29-18-22(30-12-14-32-15-13-30)20-5-7-21(25)8-6-20/h4-9,16,22H,2-3,10-15,17-18H2,1H3,(H2,26,28,29)
InChIKeyFLUCNXKPMNFCKV-UHFFFAOYSA-N
XLogP2.56
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111311966) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is FLUCNXKPMNFCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O/c1-26-24(28-17-19-4-9-23(27-16-19)31-10-2-3-11-31)29-18-22(30-12-14-32-15-13-30)20-5-7-21(25)8-6-20/h4-9,16,22H,2-3,10-15,17-18H2,1H3,(H2,26,28,29).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 440.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 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]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111311966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).