2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate

C16H32N6O6 — CID 67788052

IUPAC2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate
SMILESCCCCC(CC)COC(=O)NN1CN(NC(=O)OC)CN(NC(=O)OC)C1
InChIInChI=1S/C16H32N6O6/c1-5-7-8-13(6-2)9-28-16(25)19-22-11-20(17-14(23)26-3)10-21(12-22)18-15(24)27-4/h13H,5-12H2,1-4H3,(H,17,23)(H,18,24)(H,19,25)
InChIKeyBPKPTPCLKJMPHI-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.18
Rot. Bonds9

About 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate

2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate (PubChem CID 67788052) has the molecular formula C16H32N6O6 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate
PubChem CID67788052
Molecular FormulaC16H32N6O6
Molecular Weight404.47 g/mol
Exact Mass404.24
IUPAC Name2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate
SMILESCCCCC(CC)COC(=O)NN1CN(NC(=O)OC)CN(NC(=O)OC)C1
InChIInChI=1S/C16H32N6O6/c1-5-7-8-13(6-2)9-28-16(25)19-22-11-20(17-14(23)26-3)10-21(12-22)18-15(24)27-4/h13H,5-12H2,1-4H3,(H,17,23)(H,18,24)(H,19,25)
InChIKeyBPKPTPCLKJMPHI-UHFFFAOYSA-N
XLogP1.18
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
2-ethylhexyl N-(2-methoxyethyl)carbamate
CID 18954420
2-ethylhexyl N-ethenylcarbamate
CID 21260803
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl N-(4-hydroxybutyl)carbamate
CID 54017196
2-ethylhexyl 3-hexylundecanoate
CID 23148711
[(2R)-2-ethylhexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 163144490
2-ethylhexyl 2-aminohexanoate
CID 61303871
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate?
The IUPAC name of 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate (CID 67788052) is 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate.
What is the SMILES notation for 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate?
The canonical SMILES for 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate is CCCCC(CC)COC(=O)NN1CN(NC(=O)OC)CN(NC(=O)OC)C1.
What is the InChIKey of 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate?
The InChIKey is BPKPTPCLKJMPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O6/c1-5-7-8-13(6-2)9-28-16(25)19-22-11-20(17-14(23)26-3)10-21(12-22)18-15(24)27-4/h13H,5-12H2,1-4H3,(H,17,23)(H,18,24)(H,19,25).
What are the key properties of 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate?
2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-[3,5-bis(methoxycarbonylamino)-1,3,5-triazinan-1-yl]carbamate is sourced from PubChem (CID 67788052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).