1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea

C8H18N4O5 — CID 88975964

IUPAC1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea
SMILESCOC(OC(C)NC(=O)N=C(N)N)C(O)CO
InChIInChI=1S/C8H18N4O5/c1-4(11-8(15)12-7(9)10)17-6(16-2)5(14)3-13/h4-6,13-14H,3H2,1-2H3,(H5,9,10,11,12,15)
InChIKeyUBDKXYNRTKVGIH-UHFFFAOYSA-N
MW250.25 g/mol
LogP-2.34
Rot. Bonds6

About 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea

1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea (PubChem CID 88975964) has the molecular formula C8H18N4O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea
PubChem CID88975964
Molecular FormulaC8H18N4O5
Molecular Weight250.25 g/mol
Exact Mass250.13
IUPAC Name1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea
SMILESCOC(OC(C)NC(=O)N=C(N)N)C(O)CO
InChIInChI=1S/C8H18N4O5/c1-4(11-8(15)12-7(9)10)17-6(16-2)5(14)3-13/h4-6,13-14H,3H2,1-2H3,(H5,9,10,11,12,15)
InChIKeyUBDKXYNRTKVGIH-UHFFFAOYSA-N
XLogP-2.34
TPSA152.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea (CID 88975964) is 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea is COC(OC(C)NC(=O)N=C(N)N)C(O)CO.
What is the InChIKey of 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea?
The InChIKey is UBDKXYNRTKVGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O5/c1-4(11-8(15)12-7(9)10)17-6(16-2)5(14)3-13/h4-6,13-14H,3H2,1-2H3,(H5,9,10,11,12,15).
What are the key properties of 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea?
1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea has a molecular weight of 250.25 g/mol, XLogP of -2.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]urea is sourced from PubChem (CID 88975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).