1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine

C19H30F2N4O — CID 111920595

IUPAC1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H30F2N4O/c1-3-4-11-26-12-5-9-23-19(22-2)24-16-8-10-25(14-16)18-7-6-15(20)13-17(18)21/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyXXVOZWAELDAWOI-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.92
Rot. Bonds9

About 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine

1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine (PubChem CID 111920595) has the molecular formula C19H30F2N4O and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
PubChem CID111920595
Molecular FormulaC19H30F2N4O
Molecular Weight368.47 g/mol
Exact Mass368.24
IUPAC Name1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H30F2N4O/c1-3-4-11-26-12-5-9-23-19(22-2)24-16-8-10-25(14-16)18-7-6-15(20)13-17(18)21/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyXXVOZWAELDAWOI-UHFFFAOYSA-N
XLogP2.92
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
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-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
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-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921223
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111920743
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111920815
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-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine (CID 111920595) is 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is XXVOZWAELDAWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O/c1-3-4-11-26-12-5-9-23-19(22-2)24-16-8-10-25(14-16)18-7-6-15(20)13-17(18)21/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 368.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 111920595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).