N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H34F3N5O — CID 109376909

IUPACN-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-3-22-17(23-6-4-5-7-24-12-14-27-15-13-24)26-10-8-25(9-11-26)16(2)18(19,20)21/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyASYTVCBKRJUGSA-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.63
Rot. Bonds7

About N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376909) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376909
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC NameN-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-3-22-17(23-6-4-5-7-24-12-14-27-15-13-24)26-10-8-25(9-11-26)16(2)18(19,20)21/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyASYTVCBKRJUGSA-UHFFFAOYSA-N
XLogP1.63
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.63
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-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376909) is N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ASYTVCBKRJUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-3-22-17(23-6-4-5-7-24-12-14-27-15-13-24)26-10-8-25(9-11-26)16(2)18(19,20)21/h16H,3-15H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 393.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).