N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H36F3N5 — CID 109376249

IUPACN-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H36F3N5/c1-16(18(19,20)21)25-12-14-26(15-13-25)17(22-2)23-10-8-6-5-7-9-11-24(3)4/h16H,5-15H2,1-4H3,(H,22,23)
InChIKeyLJLKQHIFXDAVDZ-UHFFFAOYSA-N
MW379.52 g/mol
LogP2.64
Rot. Bonds9

About N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376249) has the molecular formula C18H36F3N5 and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376249
Molecular FormulaC18H36F3N5
Molecular Weight379.52 g/mol
Exact Mass379.29
IUPAC NameN-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H36F3N5/c1-16(18(19,20)21)25-12-14-26(15-13-25)17(22-2)23-10-8-6-5-7-9-11-24(3)4/h16H,5-15H2,1-4H3,(H,22,23)
InChIKeyLJLKQHIFXDAVDZ-UHFFFAOYSA-N
XLogP2.64
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376249) is N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCCCCCN(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is LJLKQHIFXDAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F3N5/c1-16(18(19,20)21)25-12-14-26(15-13-25)17(22-2)23-10-8-6-5-7-9-11-24(3)4/h16H,5-15H2,1-4H3,(H,22,23).
What are the key properties of N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 379.52 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).