N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide

C16H26N6O5 — CID 89089037

IUPACN-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide
SMILESC=C(C)NCCn1c(=O)n(CCNC(C)=O)c(=O)n(CCNC(C)=O)c1=O
InChIInChI=1S/C16H26N6O5/c1-11(2)17-5-8-20-14(25)21(9-6-18-12(3)23)16(27)22(15(20)26)10-7-19-13(4)24/h17H,1,5-10H2,2-4H3,(H,18,23)(H,19,24)
InChIKeyNJBBGBXMRZSSQJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP-2.43
Rot. Bonds10

About N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide

N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide (PubChem CID 89089037) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide
PubChem CID89089037
Molecular FormulaC16H26N6O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC NameN-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide
SMILESC=C(C)NCCn1c(=O)n(CCNC(C)=O)c(=O)n(CCNC(C)=O)c1=O
InChIInChI=1S/C16H26N6O5/c1-11(2)17-5-8-20-14(25)21(9-6-18-12(3)23)16(27)22(15(20)26)10-7-19-13(4)24/h17H,1,5-10H2,2-4H3,(H,18,23)(H,19,24)
InChIKeyNJBBGBXMRZSSQJ-UHFFFAOYSA-N
XLogP-2.43
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide (CID 89089037) is N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide is C=C(C)NCCn1c(=O)n(CCNC(C)=O)c(=O)n(CCNC(C)=O)c1=O.
What is the InChIKey of N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide?
The InChIKey is NJBBGBXMRZSSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O5/c1-11(2)17-5-8-20-14(25)21(9-6-18-12(3)23)16(27)22(15(20)26)10-7-19-13(4)24/h17H,1,5-10H2,2-4H3,(H,18,23)(H,19,24).
What are the key properties of N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide?
N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of -2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-acetamidoethyl)-2,4,6-trioxo-5-[2-(prop-1-en-2-ylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]acetamide is sourced from PubChem (CID 89089037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).