N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide

C21H32F3N5O — CID 111316838

IUPACN-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H32F3N5O/c1-4-25-20(28-18-9-13-29(14-10-18)15(2)3)27-12-11-26-19(30)16-5-7-17(8-6-16)21(22,23)24/h5-8,15,18H,4,9-14H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyLZXHCGGAXVMPPY-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.86
Rot. Bonds7

About N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 111316838) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID111316838
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC NameN-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H32F3N5O/c1-4-25-20(28-18-9-13-29(14-10-18)15(2)3)27-12-11-26-19(30)16-5-7-17(8-6-16)21(22,23)24/h5-8,15,18H,4,9-14H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyLZXHCGGAXVMPPY-UHFFFAOYSA-N
XLogP2.86
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
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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Related Compounds

N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111189543
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316280
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
N-[2-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111923190
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-propylacetamide
CID 111318596
4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
CID 111189216
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111774908
N-ethyl-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide
CID 43728511

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 111316838) is N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide is CCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is LZXHCGGAXVMPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-4-25-20(28-18-9-13-29(14-10-18)15(2)3)27-12-11-26-19(30)16-5-7-17(8-6-16)21(22,23)24/h5-8,15,18H,4,9-14H2,1-3H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 427.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111316838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).