2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

C15H29F3N4 — CID 109474343

IUPAC2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-13-7-3-5-11-22(13)12-6-4-9-20-14(19-2)21-10-8-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyCUIXLMNYKNKLEV-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.76
Rot. Bonds7

About 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474343) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474343
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-13-7-3-5-11-22(13)12-6-4-9-20-14(19-2)21-10-8-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyCUIXLMNYKNKLEV-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N'-di(propan-2-yl)piperidine-1-carboximidamide
CID 14423432
N'-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 154494480
1-(5-Amino-3,3-difluorocyclohexyl)-2-ethylguanidine
CID 163509412
N'-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
CID 172686304
4-amino-N-(3-fluorobutan-2-ylimino)-N'-methylpiperidine-1-carboximidamide
CID 173670477
4-amino-N-(1-fluoroethylimino)-N'-methylpiperidine-1-carboximidamide
CID 173811901
N-(N'-cyclopropylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 176520831
N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 176520832
N-(N'-cyclopropylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
CID 176526664
N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 176531045
N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
CID 176542819
1-piperidin-1-ium-1-ylidene-N,N'-di(propan-2-yl)methanediamine
CID 101490813

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474343) is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCCN1CCCCC1C)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CUIXLMNYKNKLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-13-7-3-5-11-22(13)12-6-4-9-20-14(19-2)21-10-8-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).