N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H32F3N5 — CID 109377003

IUPACN-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)C1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5/c1-14(17(18,19)20)24-10-12-25(13-11-24)16(21-2)22-8-9-23(3)15-6-4-5-7-15/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyCTYQZBWIQVMTJE-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.00
Rot. Bonds5

About N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377003) has the molecular formula C17H32F3N5 and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377003
Molecular FormulaC17H32F3N5
Molecular Weight363.47 g/mol
Exact Mass363.26
IUPAC NameN-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)C1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5/c1-14(17(18,19)20)24-10-12-25(13-11-24)16(21-2)22-8-9-23(3)15-6-4-5-7-15/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyCTYQZBWIQVMTJE-UHFFFAOYSA-N
XLogP2.00
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.00
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'}

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Related Compounds

CID 55141943
CID 55141943
CID 84584164
CID 84584164
CID 84584165
CID 84584165
CID 97214100
CID 97214100
CID 97214101
CID 97214101
CID 103314763
CID 103314763
CID 109376110
CID 109376110
CID 109376111
CID 109376111
CID 109376122
CID 109376122
CID 109376123
CID 109376123
CID 109376134
CID 109376134
CID 109376135
CID 109376135

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377003) is N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCN(C)C1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CTYQZBWIQVMTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5/c1-14(17(18,19)20)24-10-12-25(13-11-24)16(21-2)22-8-9-23(3)15-6-4-5-7-15/h14-15H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 363.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).