[1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate

C16H29N3O5 — CID 139664112

IUPAC[1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CC)N1CCN(C(C)NC(O)CCC)C1=O
InChIInChI=1S/C16H29N3O5/c1-6-8-13(20)17-12(5)18-9-10-19(15(18)22)16(23,7-2)24-14(21)11(3)4/h12-13,17,20,23H,3,6-10H2,1-2,4-5H3
InChIKeyKPMCEWHXFYXHDN-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.95
Rot. Bonds9

About [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate

[1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate (PubChem CID 139664112) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate
PubChem CID139664112
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name[1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CC)N1CCN(C(C)NC(O)CCC)C1=O
InChIInChI=1S/C16H29N3O5/c1-6-8-13(20)17-12(5)18-9-10-19(15(18)22)16(23,7-2)24-14(21)11(3)4/h12-13,17,20,23H,3,6-10H2,1-2,4-5H3
InChIKeyKPMCEWHXFYXHDN-UHFFFAOYSA-N
XLogP0.95
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diacetamidooctan-2-yl 2-methylprop-2-enoate
CID 139970837
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
CID 18784426
1-(4-methyl-2,3-dioxopiperazin-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 139972996
(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
CID 87380512
[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
CID 22259481
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
1-bromobutyl 2-methylprop-2-enoate
CID 87523903
(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
CID 87399518
(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
CID 160518137
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 87844195

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate (CID 139664112) is [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)(CC)N1CCN(C(C)NC(O)CCC)C1=O.
What is the InChIKey of [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate?
The InChIKey is KPMCEWHXFYXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-6-8-13(20)17-12(5)18-9-10-19(15(18)22)16(23,7-2)24-14(21)11(3)4/h12-13,17,20,23H,3,6-10H2,1-2,4-5H3.
What are the key properties of [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate?
[1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate has a molecular weight of 343.42 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[3-[1-(1-hydroxybutylamino)ethyl]-2-oxoimidazolidin-1-yl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139664112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).