tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C23H35ClN6O3 — CID 171499063

IUPACtert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)(C)OC(=O)N1CCOCC1.CN(C)CCCNc1ncnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN5.C9H17NO3/c1-20(2)8-4-7-16-14-18-10-17-13(19-14)11-5-3-6-12(15)9-11;1-9(2,3)13-8(11)10-4-6-12-7-5-10/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17,18,19);4-7H2,1-3H3
InChIKeyLORWPGAWKURSME-UHFFFAOYSA-N
MW479.03 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine

tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 171499063) has the molecular formula C23H35ClN6O3 and a molecular weight of 479.03 g/mol. Its IUPAC name is tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Nametert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID171499063
Molecular FormulaC23H35ClN6O3
Molecular Weight479.03 g/mol
Exact Mass478.25
IUPAC Nametert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)(C)OC(=O)N1CCOCC1.CN(C)CCCNc1ncnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN5.C9H17NO3/c1-20(2)8-4-7-16-14-18-10-17-13(19-14)11-5-3-6-12(15)9-11;1-9(2,3)13-8(11)10-4-6-12-7-5-10/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17,18,19);4-7H2,1-3H3
InChIKeyLORWPGAWKURSME-UHFFFAOYSA-N
XLogP3.81
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 171499063) is tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CC(C)(C)OC(=O)N1CCOCC1.CN(C)CCCNc1ncnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LORWPGAWKURSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5.C9H17NO3/c1-20(2)8-4-7-16-14-18-10-17-13(19-14)11-5-3-6-12(15)9-11;1-9(2,3)13-8(11)10-4-6-12-7-5-10/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17,18,19);4-7H2,1-3H3.
What are the key properties of tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
tert-butyl morpholine-4-carboxylate;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 479.03 g/mol, XLogP of 3.81, 6 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;N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 171499063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).