3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide

C15H29F3IN5O — CID 109376106

IUPAC3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-4-6-20-13(24)5-7-21-14(19-3)23-10-8-22(9-11-23)12(2)15(16,17)18;/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24);1H
InChIKeyIPJXJEOUABOYMS-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.66
Rot. Bonds6

About 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 109376106) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID109376106
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC Name3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-4-6-20-13(24)5-7-21-14(19-3)23-10-8-22(9-11-23)12(2)15(16,17)18;/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24);1H
InChIKeyIPJXJEOUABOYMS-UHFFFAOYSA-N
XLogP1.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
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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Related Compounds

(2S)-N-propan-2-yl-2-[4-[6-(trifluoromethyl)-5,6-dihydro-1,2,4-triazin-3-yl]piperazin-1-yl]propanamide
CID 163449928
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109376107
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109376194
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109376195
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376196
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376197
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109376348
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 109376349
N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376350
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109376378
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 109376379
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109376576

Frequently Asked Questions

What is the IUPAC name of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 109376106) is 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is IPJXJEOUABOYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-4-6-20-13(24)5-7-21-14(19-3)23-10-8-22(9-11-23)12(2)15(16,17)18;/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24);1H.
What are the key properties of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 109376106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).