4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C15H22F3IN4O — CID 109472168

IUPAC4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C15H21F3N4O.HI/c1-3-20-14(21-9-8-15(16,17)18)22-10-11-4-6-12(7-5-11)13(23)19-2;/h4-7H,3,8-10H2,1-2H3,(H,19,23)(H2,20,21,22);1H
InChIKeyYPLXJQFZMKUDIM-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.67
Rot. Bonds6

About 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 109472168) has the molecular formula C15H22F3IN4O and a molecular weight of 458.27 g/mol. Its IUPAC name is 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID109472168
Molecular FormulaC15H22F3IN4O
Molecular Weight458.27 g/mol
Exact Mass458.08
IUPAC Name4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C15H21F3N4O.HI/c1-3-20-14(21-9-8-15(16,17)18)22-10-11-4-6-12(7-5-11)13(23)19-2;/h4-7H,3,8-10H2,1-2H3,(H,19,23)(H2,20,21,22);1H
InChIKeyYPLXJQFZMKUDIM-UHFFFAOYSA-N
XLogP2.67
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110939084
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
4-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111649470
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111247485
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
4-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111635752
N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109473577
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
4-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111371988
4-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672471
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 109472168) is 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is YPLXJQFZMKUDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O.HI/c1-3-20-14(21-9-8-15(16,17)18)22-10-11-4-6-12(7-5-11)13(23)19-2;/h4-7H,3,8-10H2,1-2H3,(H,19,23)(H2,20,21,22);1H.
What are the key properties of 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 458.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109472168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).