1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C15H29F3N4 — CID 109474851

IUPAC1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCN1CCCCC1CN/C(=N/C)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-3-4-10-22-11-6-5-7-13(22)12-21-14(19-2)20-9-8-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyBEQOMUILEPNNJL-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.76
Rot. Bonds7

About 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474851) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474851
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCN1CCCCC1CN/C(=N/C)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-3-4-10-22-11-6-5-7-13(22)12-21-14(19-2)20-9-8-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyBEQOMUILEPNNJL-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoroethyl)-1-hexan-3-yl-4,5-dihydroimidazol-2-amine
CID 146245885
N'-[1-[[(3S,4S)-3-aminopiperidin-4-yl]amino]ethenyl]-N-methyl-N-(1,1,1-trifluoropropan-2-yl)methanimidamide
CID 173710790
N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 176520832
N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 176531045
N'-cyclohexyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967430
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 84584165
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214101
7-Methyl-5-(trifluoromethyl)-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
CID 103314763
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376058
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376059

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474851) is 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCCCN1CCCCC1CN/C(=N/C)NCCC(F)(F)F.
What is the InChIKey of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is BEQOMUILEPNNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-3-4-10-22-11-6-5-7-13(22)12-21-14(19-2)20-9-8-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-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 1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).