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

C16H30F3N5O — CID 109377193

IUPACN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-5-20-15(22-7-6-21-14(25)12(2)3)24-10-8-23(9-11-24)13(4)16(17,18)19/h12-13H,5-11H2,1-4H3,(H,20,22)(H,21,25)
InChIKeyIMMRCIYIKUMNHR-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.29
Rot. Bonds6

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

N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide (PubChem CID 109377193) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
PubChem CID109377193
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-5-20-15(22-7-6-21-14(25)12(2)3)24-10-8-23(9-11-24)13(4)16(17,18)19/h12-13H,5-11H2,1-4H3,(H,20,22)(H,21,25)
InChIKeyIMMRCIYIKUMNHR-UHFFFAOYSA-N
XLogP1.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide (CID 109377193) is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
The InChIKey is IMMRCIYIKUMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-5-20-15(22-7-6-21-14(25)12(2)3)24-10-8-23(9-11-24)13(4)16(17,18)19/h12-13H,5-11H2,1-4H3,(H,20,22)(H,21,25).
What are the key properties of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide has a molecular weight of 365.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 109377193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).