N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H35F3IN5O — CID 109377774

IUPACN-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H34F3N5O.HI/c1-4-23-18(24-9-8-17(28)27-10-6-5-7-15(27)2)26-13-11-25(12-14-26)16(3)19(20,21)22;/h15-16H,4-14H2,1-3H3,(H,23,24);1H
InChIKeyOELKAOMBBJWCGN-UHFFFAOYSA-N
MW533.42 g/mol
LogP2.93
Rot. Bonds5

About N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377774) has the molecular formula C19H35F3IN5O and a molecular weight of 533.42 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377774
Molecular FormulaC19H35F3IN5O
Molecular Weight533.42 g/mol
Exact Mass533.18
IUPAC NameN-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H34F3N5O.HI/c1-4-23-18(24-9-8-17(28)27-10-6-5-7-15(27)2)26-13-11-25(12-14-26)16(3)19(20,21)22;/h15-16H,4-14H2,1-3H3,(H,23,24);1H
InChIKeyOELKAOMBBJWCGN-UHFFFAOYSA-N
XLogP2.93
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377774) is N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OELKAOMBBJWCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O.HI/c1-4-23-18(24-9-8-17(28)27-10-6-5-7-15(27)2)26-13-11-25(12-14-26)16(3)19(20,21)22;/h15-16H,4-14H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 533.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).