1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea

C13H24N2O5 — CID 88544379

IUPAC1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea
SMILESCC(O)CN(CC(C)O)C(=O)N(CC1CO1)CC1CO1
InChIInChI=1S/C13H24N2O5/c1-9(16)3-14(4-10(2)17)13(18)15(5-11-7-19-11)6-12-8-20-12/h9-12,16-17H,3-8H2,1-2H3
InChIKeyJQFXWBSJOMDHKA-UHFFFAOYSA-N
MW288.34 g/mol
LogP-0.73
Rot. Bonds8

About 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea

1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea (PubChem CID 88544379) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea.

Molecular Properties

Compound Name1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea
PubChem CID88544379
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea
SMILESCC(O)CN(CC(C)O)C(=O)N(CC1CO1)CC1CO1
InChIInChI=1S/C13H24N2O5/c1-9(16)3-14(4-10(2)17)13(18)15(5-11-7-19-11)6-12-8-20-12/h9-12,16-17H,3-8H2,1-2H3
InChIKeyJQFXWBSJOMDHKA-UHFFFAOYSA-N
XLogP-0.73
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289327
1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289328
Urea, N,N-bis(2-hydroxyethyl)-N',N'-bis(2-hydroxypropyl)-
CID 11536274
1,3-Bis(2-hydroxyethyl)-1,3-bis(2-hydroxypropyl)urea
CID 16722254
1,3-Dimethyl-1,3-bis(oxiran-2-ylmethyl)urea
CID 20331555
1-[3-(Diethylamino)-2-hydroxypropyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 20495785
1,1,3,3-Tetrakis(oxiran-2-ylmethyl)urea
CID 21422545
1-N,1-N,1-N',1-N'-tetrakis(oxiran-2-ylmethyl)ethane-1,1-diamine
CID 21838429
1-N,1-N,1-N',1-N'-tetrakis(oxiran-2-ylmethyl)propane-1,1-diamine
CID 21838446
1-(2-Hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
CID 22495185
1,3,5-Tris(oxiran-2-ylmethyl)-1-propyl-1,3,5-triazinan-1-ium-2,4,6-trione
CID 53899881
1-Ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
CID 54338701

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea?
The IUPAC name of 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea (CID 88544379) is 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea.
What is the SMILES notation for 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea?
The canonical SMILES for 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea is CC(O)CN(CC(C)O)C(=O)N(CC1CO1)CC1CO1.
What is the InChIKey of 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea?
The InChIKey is JQFXWBSJOMDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-9(16)3-14(4-10(2)17)13(18)15(5-11-7-19-11)6-12-8-20-12/h9-12,16-17H,3-8H2,1-2H3.
What are the key properties of 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea?
1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea has a molecular weight of 288.34 g/mol, XLogP of -0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-hydroxypropyl)-3,3-bis(oxiran-2-ylmethyl)urea is sourced from PubChem (CID 88544379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).