1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C22H32FN5O — CID 111278395

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C22H32FN5O/c1-17-14-18(2)28(27-17)11-5-10-25-21(24-3)26-16-22(8-12-29-13-9-22)19-6-4-7-20(23)15-19/h4,6-7,14-15H,5,8-13,16H2,1-3H3,(H2,24,25,26)
InChIKeyRPCQMBBIJLLNRU-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.94
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111278395) has the molecular formula C22H32FN5O and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111278395
Molecular FormulaC22H32FN5O
Molecular Weight401.53 g/mol
Exact Mass401.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C22H32FN5O/c1-17-14-18(2)28(27-17)11-5-10-25-21(24-3)26-16-22(8-12-29-13-9-22)19-6-4-7-20(23)15-19/h4,6-7,14-15H,5,8-13,16H2,1-3H3,(H2,24,25,26)
InChIKeyRPCQMBBIJLLNRU-UHFFFAOYSA-N
XLogP2.94
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.94
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111277895
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111699150
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111279153
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111278395) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is RPCQMBBIJLLNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O/c1-17-14-18(2)28(27-17)11-5-10-25-21(24-3)26-16-22(8-12-29-13-9-22)19-6-4-7-20(23)15-19/h4,6-7,14-15H,5,8-13,16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 401.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111278395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).