N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide

C16H30F3N5O3S — CID 111559288

IUPACN-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O3S/c1-5-20-14(22-11-13(25)23-15(2,3)4)21-10-12-6-8-24(9-7-12)28(26,27)16(17,18)19/h12H,5-11H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeyIERAQDGRQLVAJL-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.02
Rot. Bonds6

About N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide

N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide (PubChem CID 111559288) has the molecular formula C16H30F3N5O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
PubChem CID111559288
Molecular FormulaC16H30F3N5O3S
Molecular Weight429.51 g/mol
Exact Mass429.20
IUPAC NameN-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O3S/c1-5-20-14(22-11-13(25)23-15(2,3)4)21-10-12-6-8-24(9-7-12)28(26,27)16(17,18)19/h12H,5-11H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeyIERAQDGRQLVAJL-UHFFFAOYSA-N
XLogP1.02
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.02
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

2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
N-tert-butyl-2-[[ethylamino-[(1-methylpyrrolidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384205
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111982761
1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
2-[[butylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111560075
N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111384281
N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111831693
N-tert-butyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384709
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559586
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559835

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide (CID 111559288) is N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
The InChIKey is IERAQDGRQLVAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O3S/c1-5-20-14(22-11-13(25)23-15(2,3)4)21-10-12-6-8-24(9-7-12)28(26,27)16(17,18)19/h12H,5-11H2,1-4H3,(H,23,25)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide has a molecular weight of 429.51 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111559288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).