1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

C20H31FN4 — CID 111919787

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H31FN4/c1-3-22-20(23-13-16-9-8-15(2)19(21)12-16)24-17-10-11-25(14-17)18-6-4-5-7-18/h8-9,12,17-18H,3-7,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyBIERDTTUBVOJPT-UHFFFAOYSA-N
MW346.49 g/mol
LogP3.21
Rot. Bonds5

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (PubChem CID 111919787) has the molecular formula C20H31FN4 and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
PubChem CID111919787
Molecular FormulaC20H31FN4
Molecular Weight346.49 g/mol
Exact Mass346.25
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H31FN4/c1-3-22-20(23-13-16-9-8-15(2)19(21)12-16)24-17-10-11-25(14-17)18-6-4-5-7-18/h8-9,12,17-18H,3-7,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyBIERDTTUBVOJPT-UHFFFAOYSA-N
XLogP3.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.21
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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111919550
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 111919963
2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919943
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111919269
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111919035

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (CID 111919787) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The InChIKey is BIERDTTUBVOJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4/c1-3-22-20(23-13-16-9-8-15(2)19(21)12-16)24-17-10-11-25(14-17)18-6-4-5-7-18/h8-9,12,17-18H,3-7,10-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine has a molecular weight of 346.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111919787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).