1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C19H29F3N4O2 — CID 111915229

IUPAC1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCOCc1ccc(OC)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H29F3N4O2/c1-23-18(25-16-8-10-26(12-16)14-19(20,21)22)24-9-3-11-28-13-15-4-6-17(27-2)7-5-15/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25)
InChIKeySXGYHQWETUQJCA-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.40
Rot. Bonds9

About 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915229) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915229
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCOCc1ccc(OC)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H29F3N4O2/c1-23-18(25-16-8-10-26(12-16)14-19(20,21)22)24-9-3-11-28-13-15-4-6-17(27-2)7-5-15/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25)
InChIKeySXGYHQWETUQJCA-UHFFFAOYSA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.40
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-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915565
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915012
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111390797
ethyl 4-[[N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329482
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111196874
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915471
1-(1,1-dioxothiolan-3-yl)-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 111143680
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111308934
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915820

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915229) is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCOCc1ccc(OC)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is SXGYHQWETUQJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-23-18(25-16-8-10-26(12-16)14-19(20,21)22)24-9-3-11-28-13-15-4-6-17(27-2)7-5-15/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).