N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H32F3N5O — CID 109378215

IUPACN'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H32F3N5O/c1-17(21(22,23)24)28-7-9-29(10-8-28)20(25-2)26-15-18-3-5-19(6-4-18)16-27-11-13-30-14-12-27/h3-6,17H,7-16H2,1-2H3,(H,25,26)
InChIKeyRBFQVNPOXIHFBJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.16
Rot. Bonds5

About N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378215) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378215
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC NameN'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H32F3N5O/c1-17(21(22,23)24)28-7-9-29(10-8-28)20(25-2)26-15-18-3-5-19(6-4-18)16-27-11-13-30-14-12-27/h3-6,17H,7-16H2,1-2H3,(H,25,26)
InChIKeyRBFQVNPOXIHFBJ-UHFFFAOYSA-N
XLogP2.16
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.16
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'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378215) is N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is RBFQVNPOXIHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-17(21(22,23)24)28-7-9-29(10-8-28)20(25-2)26-15-18-3-5-19(6-4-18)16-27-11-13-30-14-12-27/h3-6,17H,7-16H2,1-2H3,(H,25,26).
What are the key properties of N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 427.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).