N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H36F3N5O — CID 109376329

IUPACN-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5O/c1-5-23-18(24-14-17(15(2)3)26-10-12-28-13-11-26)27-8-6-25(7-9-27)16(4)19(20,21)22/h15-17H,5-14H2,1-4H3,(H,23,24)
InChIKeyPIFPZDWWGHMLTH-UHFFFAOYSA-N
MW407.53 g/mol
LogP1.88
Rot. Bonds6

About N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376329) has the molecular formula C19H36F3N5O and a molecular weight of 407.53 g/mol. Its IUPAC name is N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376329
Molecular FormulaC19H36F3N5O
Molecular Weight407.53 g/mol
Exact Mass407.29
IUPAC NameN-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5O/c1-5-23-18(24-14-17(15(2)3)26-10-12-28-13-11-26)27-8-6-25(7-9-27)16(4)19(20,21)22/h15-17H,5-14H2,1-4H3,(H,23,24)
InChIKeyPIFPZDWWGHMLTH-UHFFFAOYSA-N
XLogP1.88
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376329) is N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC(C(C)C)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PIFPZDWWGHMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5O/c1-5-23-18(24-14-17(15(2)3)26-10-12-28-13-11-26)27-8-6-25(7-9-27)16(4)19(20,21)22/h15-17H,5-14H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 407.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).