ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

C18H25F3N3O3+ — CID 7416386

IUPACethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\CCC[NH+]1CCOCC1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3N3O3/c1-2-27-17(22-7-4-8-24-9-11-26-12-10-24)23-16(25)14-5-3-6-15(13-14)18(19,20)21/h3,5-6,13H,2,4,7-12H2,1H3,(H,22,23,25)/p+1
InChIKeyRXZRKALMSHAARL-UHFFFAOYSA-O
MW388.41 g/mol
LogP1.13
Rot. Bonds6

About ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (PubChem CID 7416386) has the molecular formula C18H25F3N3O3+ and a molecular weight of 388.41 g/mol. Its IUPAC name is ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.

Molecular Properties

Compound Nameethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
PubChem CID7416386
Molecular FormulaC18H25F3N3O3+
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Nameethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\CCC[NH+]1CCOCC1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3N3O3/c1-2-27-17(22-7-4-8-24-9-11-26-12-10-24)23-16(25)14-5-3-6-15(13-14)18(19,20)21/h3,5-6,13H,2,4,7-12H2,1H3,(H,22,23,25)/p+1
InChIKeyRXZRKALMSHAARL-UHFFFAOYSA-O
XLogP1.13
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7238521
[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
CID 7495264
(4-ethoxyoxan-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 116749027
2-ethoxyethyl N'-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 7416243
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 4560728
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82725291
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 155256709

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The IUPAC name of ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (CID 7416386) is ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.
What is the SMILES notation for ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The canonical SMILES for ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is CCO/C(=N\CCC[NH+]1CCOCC1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The InChIKey is RXZRKALMSHAARL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24F3N3O3/c1-2-27-17(22-7-4-8-24-9-11-26-12-10-24)23-16(25)14-5-3-6-15(13-14)18(19,20)21/h3,5-6,13H,2,4,7-12H2,1H3,(H,22,23,25)/p+1.
What are the key properties of ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate has a molecular weight of 388.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is sourced from PubChem (CID 7416386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).