N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H30F3N5O — CID 109378718

IUPACN'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1c(C)noc1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H30F3N5O/c1-5-22-17(23-8-6-7-16-13(2)24-27-14(16)3)26-11-9-25(10-12-26)15(4)18(19,20)21/h15H,5-12H2,1-4H3,(H,22,23)
InChIKeyHIIQOTCWDAVENO-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.76
Rot. Bonds6

About N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378718) has the molecular formula C18H30F3N5O and a molecular weight of 389.47 g/mol. Its IUPAC name is N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378718
Molecular FormulaC18H30F3N5O
Molecular Weight389.47 g/mol
Exact Mass389.24
IUPAC NameN'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1c(C)noc1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H30F3N5O/c1-5-22-17(23-8-6-7-16-13(2)24-27-14(16)3)26-11-9-25(10-12-26)15(4)18(19,20)21/h15H,5-12H2,1-4H3,(H,22,23)
InChIKeyHIIQOTCWDAVENO-UHFFFAOYSA-N
XLogP2.76
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378718) is N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCc1c(C)noc1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is HIIQOTCWDAVENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5O/c1-5-22-17(23-8-6-7-16-13(2)24-27-14(16)3)26-11-9-25(10-12-26)15(4)18(19,20)21/h15H,5-12H2,1-4H3,(H,22,23).
What are the key properties of N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 389.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).