tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate

C20H36ClN5O3 — CID 118920962

IUPACtert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
SMILESCCCCCCCCCCOc1nc(Cl)nc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H36ClN5O3/c1-5-6-7-8-9-10-11-12-15-28-18-25-16(21)24-17(26-18)22-13-14-23-19(27)29-20(2,3)4/h5-15H2,1-4H3,(H,23,27)(H,22,24,25,26)
InChIKeyBZENHRQGQIHUPZ-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.98
Rot. Bonds14

About tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate (PubChem CID 118920962) has the molecular formula C20H36ClN5O3 and a molecular weight of 429.99 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
PubChem CID118920962
Molecular FormulaC20H36ClN5O3
Molecular Weight429.99 g/mol
Exact Mass429.25
IUPAC Nametert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
SMILESCCCCCCCCCCOc1nc(Cl)nc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H36ClN5O3/c1-5-6-7-8-9-10-11-12-15-28-18-25-16(21)24-17(26-18)22-13-14-23-19(27)29-20(2,3)4/h5-15H2,1-4H3,(H,23,27)(H,22,24,25,26)
InChIKeyBZENHRQGQIHUPZ-UHFFFAOYSA-N
XLogP4.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate (CID 118920962) is tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate is CCCCCCCCCCOc1nc(Cl)nc(NCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
The InChIKey is BZENHRQGQIHUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36ClN5O3/c1-5-6-7-8-9-10-11-12-15-28-18-25-16(21)24-17(26-18)22-13-14-23-19(27)29-20(2,3)4/h5-15H2,1-4H3,(H,23,27)(H,22,24,25,26).
What are the key properties of tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate has a molecular weight of 429.99 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chloro-6-decoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 118920962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).