1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea

C14H27N5O4 — CID 174676687

IUPAC1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea
SMILESC=CCOCC(O)CN(C(=O)N=CC)C(C)N.CC=NC(N)=O
InChIInChI=1S/C11H21N3O3.C3H6N2O/c1-4-6-17-8-10(15)7-14(9(3)12)11(16)13-5-2;1-2-5-3(4)6/h4-5,9-10,15H,1,6-8,12H2,2-3H3;2H,1H3,(H2,4,6)
InChIKeyZPYFRDKXIUXGCZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.52
Rot. Bonds7

About 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea

1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea (PubChem CID 174676687) has the molecular formula C14H27N5O4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea.

Molecular Properties

Compound Name1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea
PubChem CID174676687
Molecular FormulaC14H27N5O4
Molecular Weight329.40 g/mol
Exact Mass329.21
IUPAC Name1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea
SMILESC=CCOCC(O)CN(C(=O)N=CC)C(C)N.CC=NC(N)=O
InChIInChI=1S/C11H21N3O3.C3H6N2O/c1-4-6-17-8-10(15)7-14(9(3)12)11(16)13-5-2;1-2-5-3(4)6/h4-5,9-10,15H,1,6-8,12H2,2-3H3;2H,1H3,(H2,4,6)
InChIKeyZPYFRDKXIUXGCZ-UHFFFAOYSA-N
XLogP0.52
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea?
The IUPAC name of 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea (CID 174676687) is 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea.
What is the SMILES notation for 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea?
The canonical SMILES for 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea is C=CCOCC(O)CN(C(=O)N=CC)C(C)N.CC=NC(N)=O.
What is the InChIKey of 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea?
The InChIKey is ZPYFRDKXIUXGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3.C3H6N2O/c1-4-6-17-8-10(15)7-14(9(3)12)11(16)13-5-2;1-2-5-3(4)6/h4-5,9-10,15H,1,6-8,12H2,2-3H3;2H,1H3,(H2,4,6).
What are the key properties of 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea?
1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea has a molecular weight of 329.40 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethyl)-3-ethylidene-1-(2-hydroxy-3-prop-2-enoxypropyl)urea;ethylideneurea is sourced from PubChem (CID 174676687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).