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

C20H24F2N4 — CID 111084695

IUPAC2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CC2CCN(c3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C20H24F2N4/c1-2-14-4-3-5-16(10-14)25-20(23)24-12-15-8-9-26(13-15)17-6-7-18(21)19(22)11-17/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H3,23,24,25)
InChIKeyDFDGXDJUWOIOIT-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.78
Rot. Bonds5

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

2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111084695) has the molecular formula C20H24F2N4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
PubChem CID111084695
Molecular FormulaC20H24F2N4
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CC2CCN(c3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C20H24F2N4/c1-2-14-4-3-5-16(10-14)25-20(23)24-12-15-8-9-26(13-15)17-6-7-18(21)19(22)11-17/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H3,23,24,25)
InChIKeyDFDGXDJUWOIOIT-UHFFFAOYSA-N
XLogP3.78
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810814
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111084683
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111084722
1-(3-ethylphenyl)-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine
CID 119934071
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948268
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine (CID 111084695) is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/CC2CCN(c3ccc(F)c(F)c3)C2)c1.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is DFDGXDJUWOIOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4/c1-2-14-4-3-5-16(10-14)25-20(23)24-12-15-8-9-26(13-15)17-6-7-18(21)19(22)11-17/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H3,23,24,25).
What are the key properties of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine?
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 358.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 111084695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).