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

C21H34F2N6 — CID 111921223

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCN(C)CC1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H34F2N6/c1-24-21(25-8-3-10-28-11-4-9-27(2)13-14-28)26-18-7-12-29(16-18)20-6-5-17(22)15-19(20)23/h5-6,15,18H,3-4,7-14,16H2,1-2H3,(H2,24,25,26)
InChIKeyZUODZJKYFTWFIN-UHFFFAOYSA-N
MW408.54 g/mol
LogP1.74
Rot. Bonds6

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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111921223) has the molecular formula C21H34F2N6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111921223
Molecular FormulaC21H34F2N6
Molecular Weight408.54 g/mol
Exact Mass408.28
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCN(C)CC1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H34F2N6/c1-24-21(25-8-3-10-28-11-4-9-27(2)13-14-28)26-18-7-12-29(16-18)20-6-5-17(22)15-19(20)23/h5-6,15,18H,3-4,7-14,16H2,1-2H3,(H2,24,25,26)
InChIKeyZUODZJKYFTWFIN-UHFFFAOYSA-N
XLogP1.74
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.74
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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111920751
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921157
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111920882
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111922129
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111920743
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111920595
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]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
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-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111920694
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111921223) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCN(C)CC1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is ZUODZJKYFTWFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N6/c1-24-21(25-8-3-10-28-11-4-9-27(2)13-14-28)26-18-7-12-29(16-18)20-6-5-17(22)15-19(20)23/h5-6,15,18H,3-4,7-14,16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 408.54 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111921223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).