tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate

C23H27N5O4 — CID 59475776

IUPACtert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2ncnc(Nc3cccc(CO)c3)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-23(2,3)32-22(30)24-11-12-31-19-9-7-17(8-10-19)20-25-15-26-21(28-20)27-18-6-4-5-16(13-18)14-29/h4-10,13,15,29H,11-12,14H2,1-3H3,(H,24,30)(H,25,26,27,28)
InChIKeyDORWFJLZQDCTSJ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate (PubChem CID 59475776) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
PubChem CID59475776
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nametert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2ncnc(Nc3cccc(CO)c3)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-23(2,3)32-22(30)24-11-12-31-19-9-7-17(8-10-19)20-25-15-26-21(28-20)27-18-6-4-5-16(13-18)14-29/h4-10,13,15,29H,11-12,14H2,1-3H3,(H,24,30)(H,25,26,27,28)
InChIKeyDORWFJLZQDCTSJ-UHFFFAOYSA-N
XLogP3.68
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
CID 59475705
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
CID 71609659
tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 59475766
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
CID 59475730
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate (CID 59475776) is tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(-c2ncnc(Nc3cccc(CO)c3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate?
The InChIKey is DORWFJLZQDCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-23(2,3)32-22(30)24-11-12-31-19-9-7-17(8-10-19)20-25-15-26-21(28-20)27-18-6-4-5-16(13-18)14-29/h4-10,13,15,29H,11-12,14H2,1-3H3,(H,24,30)(H,25,26,27,28).
What are the key properties of tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate has a molecular weight of 437.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 59475776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).