2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C23H29F3N4O — CID 111393941

IUPAC2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C23H29F3N4O/c1-27-22(29-15-19-8-10-21(11-9-19)31-17-23(24,25)26)28-14-18-4-6-20(7-5-18)16-30-12-2-3-13-30/h4-11H,2-3,12-17H2,1H3,(H2,27,28,29)
InChIKeyOQGDPTGNHGUNTN-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.09
Rot. Bonds8

About 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111393941) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111393941
Molecular FormulaC23H29F3N4O
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C23H29F3N4O/c1-27-22(29-15-19-8-10-21(11-9-19)31-17-23(24,25)26)28-14-18-4-6-20(7-5-18)16-30-12-2-3-13-30/h4-11H,2-3,12-17H2,1H3,(H2,27,28,29)
InChIKeyOQGDPTGNHGUNTN-UHFFFAOYSA-N
XLogP4.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870881
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111393771
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111605624
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871925

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111393941) is 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is OQGDPTGNHGUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-27-22(29-15-19-8-10-21(11-9-19)31-17-23(24,25)26)28-14-18-4-6-20(7-5-18)16-30-12-2-3-13-30/h4-11H,2-3,12-17H2,1H3,(H2,27,28,29).
What are the key properties of 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 434.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111393941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).