2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H26F3N5O — CID 111914972

IUPAC2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H26F3N5O/c1-21-16(23-14-7-11-24(12-14)13-17(18,19)20)22-8-3-5-10-25-9-4-2-6-15(25)26/h2,4,6,9,14H,3,5,7-8,10-13H2,1H3,(H2,21,22,23)
InChIKeyHJFLVTHVWHADTA-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.43
Rot. Bonds7

About 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914972) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914972
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H26F3N5O/c1-21-16(23-14-7-11-24(12-14)13-17(18,19)20)22-8-3-5-10-25-9-4-2-6-15(25)26/h2,4,6,9,14H,3,5,7-8,10-13H2,1H3,(H2,21,22,23)
InChIKeyHJFLVTHVWHADTA-UHFFFAOYSA-N
XLogP1.43
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914971
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111919197
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915002
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915311
2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915333
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111921738
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914616
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914960
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915288
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914972) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCCn1ccccc1=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is HJFLVTHVWHADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O/c1-21-16(23-14-7-11-24(12-14)13-17(18,19)20)22-8-3-5-10-25-9-4-2-6-15(25)26/h2,4,6,9,14H,3,5,7-8,10-13H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 373.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).