1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine

C22H34FN5O — CID 111920059

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H34FN5O/c1-24-22(26-18-8-9-28(16-18)19-4-2-3-5-19)25-15-17-6-7-21(20(23)14-17)27-10-12-29-13-11-27/h6-7,14,18-19H,2-5,8-13,15-16H2,1H3,(H2,24,25,26)
InChIKeySCNUPCIVRJSIEJ-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.34
Rot. Bonds5

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111920059) has the molecular formula C22H34FN5O and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
PubChem CID111920059
Molecular FormulaC22H34FN5O
Molecular Weight403.55 g/mol
Exact Mass403.27
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H34FN5O/c1-24-22(26-18-8-9-28(16-18)19-4-2-3-5-19)25-15-17-6-7-21(20(23)14-17)27-10-12-29-13-11-27/h6-7,14,18-19H,2-5,8-13,15-16H2,1H3,(H2,24,25,26)
InChIKeySCNUPCIVRJSIEJ-UHFFFAOYSA-N
XLogP2.34
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442496
1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918819
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111994782
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine (CID 111920059) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is SCNUPCIVRJSIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O/c1-24-22(26-18-8-9-28(16-18)19-4-2-3-5-19)25-15-17-6-7-21(20(23)14-17)27-10-12-29-13-11-27/h6-7,14,18-19H,2-5,8-13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 403.55 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111920059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).