1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine

C20H30F2N4O — CID 111919791

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H30F2N4O/c1-2-23-20(24-13-15-7-3-6-10-18(15)27-19(21)22)25-16-11-12-26(14-16)17-8-4-5-9-17/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H2,23,24,25)
InChIKeySQWTURNKYDRDCJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.36
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (PubChem CID 111919791) has the molecular formula C20H30F2N4O and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
PubChem CID111919791
Molecular FormulaC20H30F2N4O
Molecular Weight380.48 g/mol
Exact Mass380.24
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H30F2N4O/c1-2-23-20(24-13-15-7-3-6-10-18(15)27-19(21)22)25-16-11-12-26(14-16)17-8-4-5-9-17/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H2,23,24,25)
InChIKeySQWTURNKYDRDCJ-UHFFFAOYSA-N
XLogP3.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.36
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

1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111920170
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111918790
1-(1-cyclohexylpiperidin-3-yl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111995841
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919032
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111921663
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (CID 111919791) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The InChIKey is SQWTURNKYDRDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O/c1-2-23-20(24-13-15-7-3-6-10-18(15)27-19(21)22)25-16-11-12-26(14-16)17-8-4-5-9-17/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine has a molecular weight of 380.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111919791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).