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

C19H35F3N4O — CID 109378874

IUPACN-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCCC1
InChIInChI=1S/C19H35F3N4O/c1-4-27-14-9-18(7-5-6-8-18)15-24-17(23-3)26-12-10-25(11-13-26)16(2)19(20,21)22/h16H,4-15H2,1-3H3,(H,23,24)
InChIKeyGNDSJBGHXIPUGJ-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.12
Rot. Bonds7

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

N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378874) has the molecular formula C19H35F3N4O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378874
Molecular FormulaC19H35F3N4O
Molecular Weight392.51 g/mol
Exact Mass392.28
IUPAC NameN-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCCC1
InChIInChI=1S/C19H35F3N4O/c1-4-27-14-9-18(7-5-6-8-18)15-24-17(23-3)26-12-10-25(11-13-26)16(2)19(20,21)22/h16H,4-15H2,1-3H3,(H,23,24)
InChIKeyGNDSJBGHXIPUGJ-UHFFFAOYSA-N
XLogP3.12
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.12
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-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378874) is N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCCC1.
What is the InChIKey of N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GNDSJBGHXIPUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N4O/c1-4-27-14-9-18(7-5-6-8-18)15-24-17(23-3)26-12-10-25(11-13-26)16(2)19(20,21)22/h16H,4-15H2,1-3H3,(H,23,24).
What are the key properties of N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 392.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).