1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

C19H29F3N6 — CID 111918625

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC/N=C(\NCCNc1ncccc1C(F)(F)F)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C19H29F3N6/c1-23-18(27-14-8-12-28(13-14)15-5-2-3-6-15)26-11-10-25-17-16(19(20,21)22)7-4-9-24-17/h4,7,9,14-15H,2-3,5-6,8,10-13H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyVSYMNVGYBXGXAO-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.69
Rot. Bonds6

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 111918625) has the molecular formula C19H29F3N6 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
PubChem CID111918625
Molecular FormulaC19H29F3N6
Molecular Weight398.48 g/mol
Exact Mass398.24
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC/N=C(\NCCNc1ncccc1C(F)(F)F)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C19H29F3N6/c1-23-18(27-14-8-12-28(13-14)15-5-2-3-6-15)26-11-10-25-17-16(19(20,21)22)7-4-9-24-17/h4,7,9,14-15H,2-3,5-6,8,10-13H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyVSYMNVGYBXGXAO-UHFFFAOYSA-N
XLogP2.69
TPSA64.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111141966
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111369580
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918333
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111919185
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111919184
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
1-(1-cyclohexylpiperidin-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111995860

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (CID 111918625) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is C/N=C(\NCCNc1ncccc1C(F)(F)F)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is VSYMNVGYBXGXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N6/c1-23-18(27-14-8-12-28(13-14)15-5-2-3-6-15)26-11-10-25-17-16(19(20,21)22)7-4-9-24-17/h4,7,9,14-15H,2-3,5-6,8,10-13H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 398.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 111918625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).