N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H31F3IN5 — CID 109378182

IUPACN'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCCN(C)C1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5.HI/c1-13(16(17,18)19)23-7-9-24(10-8-23)15(20-2)21-11-14-5-4-6-22(3)12-14;/h13-14H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyXJWKVUGTRQQEOG-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.09
Rot. Bonds3

About N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378182) has the molecular formula C16H31F3IN5 and a molecular weight of 477.36 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378182
Molecular FormulaC16H31F3IN5
Molecular Weight477.36 g/mol
Exact Mass477.16
IUPAC NameN'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCCN(C)C1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5.HI/c1-13(16(17,18)19)23-7-9-24(10-8-23)15(20-2)21-11-14-5-4-6-22(3)12-14;/h13-14H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyXJWKVUGTRQQEOG-UHFFFAOYSA-N
XLogP2.09
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methylpiperidin-4-yl)-1-(1-piperazin-1-ylethylidene)-3-(1,1,1-trifluoropropan-2-yl)guanidine
CID 173815057
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
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376075
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376096
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376097
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376135
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376154
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376155
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376190

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378182) is N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCCN(C)C1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XJWKVUGTRQQEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5.HI/c1-13(16(17,18)19)23-7-9-24(10-8-23)15(20-2)21-11-14-5-4-6-22(3)12-14;/h13-14H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 477.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).