N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H29F3N4 — CID 109377579

IUPACN'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-12(2)6-5-7-20-14(19-4)22-10-8-21(9-11-22)13(3)15(16,17)18/h12-13H,5-11H2,1-4H3,(H,19,20)
InChIKeyJNUGJFQHAAOIIL-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.57
Rot. Bonds5

About N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377579) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377579
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC NameN'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-12(2)6-5-7-20-14(19-4)22-10-8-21(9-11-22)13(3)15(16,17)18/h12-13H,5-11H2,1-4H3,(H,19,20)
InChIKeyJNUGJFQHAAOIIL-UHFFFAOYSA-N
XLogP2.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

CID 148397895
CID 148397895
CID 65538461
CID 65538461
CID 84584165
CID 84584165
CID 97214100
CID 97214100
CID 97214101
CID 97214101
CID 109376058
CID 109376058
CID 109376059
CID 109376059
CID 109376074
CID 109376074
CID 109376075
CID 109376075
CID 109376095
CID 109376095
CID 109376110
CID 109376110
CID 109376111
CID 109376111

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377579) is N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JNUGJFQHAAOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-12(2)6-5-7-20-14(19-4)22-10-8-21(9-11-22)13(3)15(16,17)18/h12-13H,5-11H2,1-4H3,(H,19,20).
What are the key properties of N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 322.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).