1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

C24H30F2N4O — CID 111920581

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C24H30F2N4O/c1-27-23(28-17-24(10-13-31-14-11-24)18-5-3-2-4-6-18)29-20-9-12-30(16-20)22-8-7-19(25)15-21(22)26/h2-8,15,20H,9-14,16-17H2,1H3,(H2,27,28,29)
InChIKeyPECFJVPZMAUQND-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.46
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111920581) has the molecular formula C24H30F2N4O and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111920581
Molecular FormulaC24H30F2N4O
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C24H30F2N4O/c1-27-23(28-17-24(10-13-31-14-11-24)18-5-3-2-4-6-18)29-20-9-12-30(16-20)22-8-7-19(25)15-21(22)26/h2-8,15,20H,9-14,16-17H2,1H3,(H2,27,28,29)
InChIKeyPECFJVPZMAUQND-UHFFFAOYSA-N
XLogP3.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86896048
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909638
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111920882
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111921194
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111920581) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is C/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is PECFJVPZMAUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O/c1-27-23(28-17-24(10-13-31-14-11-24)18-5-3-2-4-6-18)29-20-9-12-30(16-20)22-8-7-19(25)15-21(22)26/h2-8,15,20H,9-14,16-17H2,1H3,(H2,27,28,29).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 428.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111920581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).