N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H31F3N4O — CID 109377069

IUPACN'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H31F3N4O/c1-13(2)12-24-11-5-6-21-15(20-4)23-9-7-22(8-10-23)14(3)16(17,18)19/h13-14H,5-12H2,1-4H3,(H,20,21)
InChIKeyZRSRJZYZRLWFMW-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.19
Rot. Bonds7

About N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377069) has the molecular formula C16H31F3N4O and a molecular weight of 352.45 g/mol. Its IUPAC name is N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377069
Molecular FormulaC16H31F3N4O
Molecular Weight352.45 g/mol
Exact Mass352.24
IUPAC NameN'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H31F3N4O/c1-13(2)12-24-11-5-6-21-15(20-4)23-9-7-22(8-10-23)14(3)16(17,18)19/h13-14H,5-12H2,1-4H3,(H,20,21)
InChIKeyZRSRJZYZRLWFMW-UHFFFAOYSA-N
XLogP2.19
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376080
N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376081
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376278
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376279
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376316
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376317
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376329
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377069) is N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ZRSRJZYZRLWFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O/c1-13(2)12-24-11-5-6-21-15(20-4)23-9-7-22(8-10-23)14(3)16(17,18)19/h13-14H,5-12H2,1-4H3,(H,20,21).
What are the key properties of N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 352.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).