N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline

C26H36ClF3N6O2 — CID 155687609

IUPACN'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline
SMILESC=NC1=C(/C(N)=N\CCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1.CCc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H26ClN5O2.C9H10F3N/c1-20-14-3-6-22(11-13(14)15(19)21-12-18)16(24)17(4-2-5-17)23-7-9-25-10-8-23;1-2-6-3-7(9(10,11)12)5-8(13)4-6/h1-12H2,(H2,19,21);3-5H,2,13H2,1H3
InChIKeyHZLRGDBGROTPEZ-UHFFFAOYSA-N
MW557.06 g/mol
LogP3.83
Rot. Bonds6

About N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline

N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline (PubChem CID 155687609) has the molecular formula C26H36ClF3N6O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline
PubChem CID155687609
Molecular FormulaC26H36ClF3N6O2
Molecular Weight557.06 g/mol
Exact Mass556.25
IUPAC NameN'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline
SMILESC=NC1=C(/C(N)=N\CCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1.CCc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H26ClN5O2.C9H10F3N/c1-20-14-3-6-22(11-13(14)15(19)21-12-18)16(24)17(4-2-5-17)23-7-9-25-10-8-23;1-2-6-3-7(9(10,11)12)5-8(13)4-6/h1-12H2,(H2,19,21);3-5H,2,13H2,1H3
InChIKeyHZLRGDBGROTPEZ-UHFFFAOYSA-N
XLogP3.83
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.06
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
CID 155686516
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686587
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane
CID 155686941
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 167053466
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-(2-methylmorpholin-4-yl)methanone
CID 169806390
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 155686942

Frequently Asked Questions

What is the IUPAC name of N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline?
The IUPAC name of N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline (CID 155687609) is N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline?
The canonical SMILES for N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline is C=NC1=C(/C(N)=N\CCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1.CCc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline?
The InChIKey is HZLRGDBGROTPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O2.C9H10F3N/c1-20-14-3-6-22(11-13(14)15(19)21-12-18)16(24)17(4-2-5-17)23-7-9-25-10-8-23;1-2-6-3-7(9(10,11)12)5-8(13)4-6/h1-12H2,(H2,19,21);3-5H,2,13H2,1H3.
What are the key properties of N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline?
N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline has a molecular weight of 557.06 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 155687609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).