3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide

C18H26F3N5O3S — CID 111559710

IUPAC3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N5O3S/c1-2-23-17(25-12-14-4-3-5-15(10-14)16(22)27)24-11-13-6-8-26(9-7-13)30(28,29)18(19,20)21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyLKCBAJRAWGFRKN-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.40
Rot. Bonds7

About 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide

3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111559710) has the molecular formula C18H26F3N5O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide
PubChem CID111559710
Molecular FormulaC18H26F3N5O3S
Molecular Weight449.50 g/mol
Exact Mass449.17
IUPAC Name3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N5O3S/c1-2-23-17(25-12-14-4-3-5-15(10-14)16(22)27)24-11-13-6-8-26(9-7-13)30(28,29)18(19,20)21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyLKCBAJRAWGFRKN-UHFFFAOYSA-N
XLogP1.40
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111392184
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559586
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111559288
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559917
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]benzamide
CID 109418216
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111982764
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide (CID 111559710) is 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is LKCBAJRAWGFRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O3S/c1-2-23-17(25-12-14-4-3-5-15(10-14)16(22)27)24-11-13-6-8-26(9-7-13)30(28,29)18(19,20)21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide?
3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 449.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111559710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).