tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane

C22H32ClN5O4 — CID 171499396

IUPACtert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane
SMILESC.CC(C)(C)OC(=O)N1CCOCC1.O=CCCNc1ncnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H11ClN4O.C9H17NO3.CH4/c13-10-4-1-3-9(7-10)11-15-8-16-12(17-11)14-5-2-6-18;1-9(2,3)13-8(11)10-4-6-12-7-5-10;/h1,3-4,6-8H,2,5H2,(H,14,15,16,17);4-7H2,1-3H3;1H4
InChIKeyHMVGLYDPZHYIIB-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane

tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane (PubChem CID 171499396) has the molecular formula C22H32ClN5O4 and a molecular weight of 465.98 g/mol. Its IUPAC name is tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane.

Molecular Properties

Compound Nametert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane
PubChem CID171499396
Molecular FormulaC22H32ClN5O4
Molecular Weight465.98 g/mol
Exact Mass465.21
IUPAC Nametert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane
SMILESC.CC(C)(C)OC(=O)N1CCOCC1.O=CCCNc1ncnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H11ClN4O.C9H17NO3.CH4/c13-10-4-1-3-9(7-10)11-15-8-16-12(17-11)14-5-2-6-18;1-9(2,3)13-8(11)10-4-6-12-7-5-10;/h1,3-4,6-8H,2,5H2,(H,14,15,16,17);4-7H2,1-3H3;1H4
InChIKeyHMVGLYDPZHYIIB-UHFFFAOYSA-N
XLogP4.08
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 171499063
N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 171499064
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270762
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
3-(3-chlorophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-1,2,4-oxadiazol-5-amine
CID 133282298
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 175038811
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 58857766
tert-butyl 2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 168510058

Frequently Asked Questions

What is the IUPAC name of tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane?
The IUPAC name of tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane (CID 171499396) is tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane.
What is the SMILES notation for tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane?
The canonical SMILES for tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane is C.CC(C)(C)OC(=O)N1CCOCC1.O=CCCNc1ncnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane?
The InChIKey is HMVGLYDPZHYIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O.C9H17NO3.CH4/c13-10-4-1-3-9(7-10)11-15-8-16-12(17-11)14-5-2-6-18;1-9(2,3)13-8(11)10-4-6-12-7-5-10;/h1,3-4,6-8H,2,5H2,(H,14,15,16,17);4-7H2,1-3H3;1H4.
What are the key properties of tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane?
tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane has a molecular weight of 465.98 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl morpholine-4-carboxylate;3-[[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]amino]propanal;methane is sourced from PubChem (CID 171499396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).