1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea

C7H16N2O5 — CID 175507272

IUPAC1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea
SMILESO=C(N(CO)CO)N(CO)CCCO
InChIInChI=1S/C7H16N2O5/c10-3-1-2-8(4-11)7(14)9(5-12)6-13/h10-13H,1-6H2
InChIKeyHNTAGCSNMODVFF-UHFFFAOYSA-N
MW208.21 g/mol
LogP-2.06
Rot. Bonds6

About 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea

1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea (PubChem CID 175507272) has the molecular formula C7H16N2O5 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea
PubChem CID175507272
Molecular FormulaC7H16N2O5
Molecular Weight208.21 g/mol
Exact Mass208.11
IUPAC Name1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea
SMILESO=C(N(CO)CO)N(CO)CCCO
InChIInChI=1S/C7H16N2O5/c10-3-1-2-8(4-11)7(14)9(5-12)6-13/h10-13H,1-6H2
InChIKeyHNTAGCSNMODVFF-UHFFFAOYSA-N
XLogP-2.06
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-hydroxyethyl)-1,3-bis(hydroxymethyl)urea
CID 157141155
1-ethyl-1,3,3-tris(hydroxymethyl)urea
CID 18402780
2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide
CID 171384810
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
sodium 2-[bis(3-hydroxypropyl)amino]acetate
CID 23683231
butyl(hydroxymethyl)carbamic acid
CID 175092275
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
potassium N,N-bis(3-hydroxypropyl)carbamodithioate
CID 169087773
2-[2-hydroxyethyl(3-hydroxypropyl)amino]acetamide
CID 90229971
N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
CID 18787706
3-[3-hydroxypropyl(propanoyl)amino]propanoic acid
CID 82323236
2-bromo-N-ethyl-N-(3-hydroxypropyl)-2-methylpropanamide
CID 114329142

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea?
The IUPAC name of 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea (CID 175507272) is 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea is O=C(N(CO)CO)N(CO)CCCO.
What is the InChIKey of 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea?
The InChIKey is HNTAGCSNMODVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O5/c10-3-1-2-8(4-11)7(14)9(5-12)6-13/h10-13H,1-6H2.
What are the key properties of 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea?
1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea has a molecular weight of 208.21 g/mol, XLogP of -2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 175507272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).