1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea

C10H22N2O5 — CID 59197392

IUPAC1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea
SMILESCC(C)COOCCNC(=O)NC(CO)CO
InChIInChI=1S/C10H22N2O5/c1-8(2)7-17-16-4-3-11-10(15)12-9(5-13)6-14/h8-9,13-14H,3-7H2,1-2H3,(H2,11,12,15)
InChIKeyKJSSZOWSPZAACR-UHFFFAOYSA-N
MW250.29 g/mol
LogP-0.76
Rot. Bonds9

About 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea

1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea (PubChem CID 59197392) has the molecular formula C10H22N2O5 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea
PubChem CID59197392
Molecular FormulaC10H22N2O5
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea
SMILESCC(C)COOCCNC(=O)NC(CO)CO
InChIInChI=1S/C10H22N2O5/c1-8(2)7-17-16-4-3-11-10(15)12-9(5-13)6-14/h8-9,13-14H,3-7H2,1-2H3,(H2,11,12,15)
InChIKeyKJSSZOWSPZAACR-UHFFFAOYSA-N
XLogP-0.76
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea
CID 59197386
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
1-(2-methoxyethyl)-3-pentan-3-ylurea
CID 108888239
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
CID 75816995
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
1-(1-methoxypentan-2-yl)-3-propylurea
CID 116656269
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273
1-(1-hydroxy-4-methylpentan-2-yl)-3-propan-2-ylurea
CID 61246689
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-propan-2-ylurea
CID 176960300
3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid
CID 104763831

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea?
The IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea (CID 59197392) is 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea is CC(C)COOCCNC(=O)NC(CO)CO.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea?
The InChIKey is KJSSZOWSPZAACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5/c1-8(2)7-17-16-4-3-11-10(15)12-9(5-13)6-14/h8-9,13-14H,3-7H2,1-2H3,(H2,11,12,15).
What are the key properties of 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea?
1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea has a molecular weight of 250.29 g/mol, XLogP of -0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea is sourced from PubChem (CID 59197392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).