2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate

C14H20N4O5 — CID 20603651

IUPAC2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
SMILESC=CCNC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O
InChIInChI=1S/C14H20N4O5/c1-2-6-16-14(22)17-8-9-23-13(21)12(18-11-20)5-3-4-7-15-10-19/h2,12H,1,3-9H2,(H2,16,17,22)
InChIKeyBJIOKLVOGQHLKT-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.23
Rot. Bonds12

About 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate

2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate (PubChem CID 20603651) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate.

Molecular Properties

Compound Name2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
PubChem CID20603651
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
SMILESC=CCNC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O
InChIInChI=1S/C14H20N4O5/c1-2-6-16-14(22)17-8-9-23-13(21)12(18-11-20)5-3-4-7-15-10-19/h2,12H,1,3-9H2,(H2,16,17,22)
InChIKeyBJIOKLVOGQHLKT-UHFFFAOYSA-N
XLogP0.23
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 22892435
2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 89217146
2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
CID 58986416
2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 91198452
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate
CID 129100124
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
N-(6-isocyanatohexylcarbamoyl)prop-2-enamide
CID 86110215

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate?
The IUPAC name of 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate (CID 20603651) is 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate.
What is the SMILES notation for 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate?
The canonical SMILES for 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate is C=CCNC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O.
What is the InChIKey of 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate?
The InChIKey is BJIOKLVOGQHLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-2-6-16-14(22)17-8-9-23-13(21)12(18-11-20)5-3-4-7-15-10-19/h2,12H,1,3-9H2,(H2,16,17,22).
What are the key properties of 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate?
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate has a molecular weight of 324.34 g/mol, XLogP of 0.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate is sourced from PubChem (CID 20603651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).