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

C18H35F3IN5O — CID 109376604

IUPACN'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5O.HI/c1-14(2)16(25-9-11-27-12-10-25)13-23-17(22-4)26-7-5-24(6-8-26)15(3)18(19,20)21;/h14-16H,5-13H2,1-4H3,(H,22,23);1H
InChIKeyHURFXNHQBZWDRH-UHFFFAOYSA-N
MW521.41 g/mol
LogP2.11
Rot. Bonds5

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

N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376604) has the molecular formula C18H35F3IN5O and a molecular weight of 521.41 g/mol. Its IUPAC name is N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376604
Molecular FormulaC18H35F3IN5O
Molecular Weight521.41 g/mol
Exact Mass521.18
IUPAC NameN'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5O.HI/c1-14(2)16(25-9-11-27-12-10-25)13-23-17(22-4)26-7-5-24(6-8-26)15(3)18(19,20)21;/h14-16H,5-13H2,1-4H3,(H,22,23);1H
InChIKeyHURFXNHQBZWDRH-UHFFFAOYSA-N
XLogP2.11
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 52.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376604) is N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C(C)C)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HURFXNHQBZWDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O.HI/c1-14(2)16(25-9-11-27-12-10-25)13-23-17(22-4)26-7-5-24(6-8-26)15(3)18(19,20)21;/h14-16H,5-13H2,1-4H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).