1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C20H32F3N5O — CID 111915471

IUPAC1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(OCCCN(C)C)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H32F3N5O/c1-24-19(26-17-9-11-28(14-17)15-20(21,22)23)25-13-16-5-7-18(8-6-16)29-12-4-10-27(2)3/h5-8,17H,4,9-15H2,1-3H3,(H2,24,25,26)
InChIKeyZLGIMHBROMFNKM-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.32
Rot. Bonds9

About 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915471) has the molecular formula C20H32F3N5O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915471
Molecular FormulaC20H32F3N5O
Molecular Weight415.50 g/mol
Exact Mass415.26
IUPAC Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(OCCCN(C)C)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H32F3N5O/c1-24-19(26-17-9-11-28(14-17)15-20(21,22)23)25-13-16-5-7-18(8-6-16)29-12-4-10-27(2)3/h5-8,17H,4,9-15H2,1-3H3,(H2,24,25,26)
InChIKeyZLGIMHBROMFNKM-UHFFFAOYSA-N
XLogP2.32
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.32
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

2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331
2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915820
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111847338
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914663
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915876
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915229
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915521
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111854535
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913909
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915002
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915012

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915471) is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1ccc(OCCCN(C)C)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is ZLGIMHBROMFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O/c1-24-19(26-17-9-11-28(14-17)15-20(21,22)23)25-13-16-5-7-18(8-6-16)29-12-4-10-27(2)3/h5-8,17H,4,9-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 415.50 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).