N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide

C17H25F3N4O — CID 109473577

IUPACN-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCC(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-4-21-16(22-10-9-17(18,19)20)23-11-13-5-7-14(8-6-13)24-15(25)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyGHWFHJYKQJETFQ-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.29
Rot. Bonds7

About N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 109473577) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID109473577
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC NameN-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCC(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-4-21-16(22-10-9-17(18,19)20)23-11-13-5-7-14(8-6-13)24-15(25)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyGHWFHJYKQJETFQ-UHFFFAOYSA-N
XLogP3.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111239841
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633
N-[4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109417928
4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109472168
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472803
N-[4-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111342708
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 109473577) is N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCC(F)(F)F.
What is the InChIKey of N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is GHWFHJYKQJETFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-4-21-16(22-10-9-17(18,19)20)23-11-13-5-7-14(8-6-13)24-15(25)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 358.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 109473577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).