3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide

C16H30F3N5O — CID 109376819

IUPAC3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-4-7-21-14(25)6-8-22-15(20-5-2)24-11-9-23(10-12-24)13(3)16(17,18)19/h13H,4-12H2,1-3H3,(H,20,22)(H,21,25)
InChIKeyJJRZTUOCGZHRNV-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.44
Rot. Bonds7

About 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide

3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide (PubChem CID 109376819) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide
PubChem CID109376819
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC Name3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-4-7-21-14(25)6-8-22-15(20-5-2)24-11-9-23(10-12-24)13(3)16(17,18)19/h13H,4-12H2,1-3H3,(H,20,22)(H,21,25)
InChIKeyJJRZTUOCGZHRNV-UHFFFAOYSA-N
XLogP1.44
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide?
The IUPAC name of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide (CID 109376819) is 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide is CCCNC(=O)CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide?
The InChIKey is JJRZTUOCGZHRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-4-7-21-14(25)6-8-22-15(20-5-2)24-11-9-23(10-12-24)13(3)16(17,18)19/h13H,4-12H2,1-3H3,(H,20,22)(H,21,25).
What are the key properties of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide?
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide has a molecular weight of 365.44 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide is sourced from PubChem (CID 109376819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).