tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate

C24H29N5O3 — CID 58223036

IUPACtert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCOc1nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCc2ccc(N)cc2)n1
InChIInChI=1S/C24H29N5O3/c1-5-31-23-28-20(27-22(29-23)26-15-17-8-12-19(25)13-9-17)14-16-6-10-18(11-7-16)21(30)32-24(2,3)4/h6-13H,5,14-15,25H2,1-4H3,(H,26,27,28,29)
InChIKeyOIBSIYXMWCFJIA-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.01
Rot. Bonds8

About tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate

tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 58223036) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate
PubChem CID58223036
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nametert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCOc1nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCc2ccc(N)cc2)n1
InChIInChI=1S/C24H29N5O3/c1-5-31-23-28-20(27-22(29-23)26-15-17-8-12-19(25)13-9-17)14-16-6-10-18(11-7-16)21(30)32-24(2,3)4/h6-13H,5,14-15,25H2,1-4H3,(H,26,27,28,29)
InChIKeyOIBSIYXMWCFJIA-UHFFFAOYSA-N
XLogP4.01
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223007
methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223013
tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate
CID 161005914
tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate
CID 158999999
methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate
CID 58222965
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
4-[[4-ethoxy-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol
CID 58039635
N-[(4-aminophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62860362
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
6-ethoxy-2-N-[(4-fluorophenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80777450
6-ethoxy-2-N-[(4-methoxyphenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80771579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate (CID 58223036) is tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate is CCOc1nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCc2ccc(N)cc2)n1.
What is the InChIKey of tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate?
The InChIKey is OIBSIYXMWCFJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-5-31-23-28-20(27-22(29-23)26-15-17-8-12-19(25)13-9-17)14-16-6-10-18(11-7-16)21(30)32-24(2,3)4/h6-13H,5,14-15,25H2,1-4H3,(H,26,27,28,29).
What are the key properties of tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate?
tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 435.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 58223036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).