1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea

C12H26N2O5 — CID 59197386

IUPAC1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea
SMILESCCC(CO)(CO)NC(=O)NCCOOCC(C)C
InChIInChI=1S/C12H26N2O5/c1-4-12(8-15,9-16)14-11(17)13-5-6-18-19-7-10(2)3/h10,15-16H,4-9H2,1-3H3,(H2,13,14,17)
InChIKeyFFJLJYQVNGLVPZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.02
Rot. Bonds10

About 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea

1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea (PubChem CID 59197386) has the molecular formula C12H26N2O5 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea.

Molecular Properties

Compound Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea
PubChem CID59197386
Molecular FormulaC12H26N2O5
Molecular Weight278.35 g/mol
Exact Mass278.18
IUPAC Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea
SMILESCCC(CO)(CO)NC(=O)NCCOOCC(C)C
InChIInChI=1S/C12H26N2O5/c1-4-12(8-15,9-16)14-11(17)13-5-6-18-19-7-10(2)3/h10,15-16H,4-9H2,1-3H3,(H2,13,14,17)
InChIKeyFFJLJYQVNGLVPZ-UHFFFAOYSA-N
XLogP0.02
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.02
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

2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59903020
1-(1,3-dihydroxypropan-2-yl)-3-[2-(2-methylpropylperoxy)ethyl]urea
CID 59197392
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 111430125
2-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107865103
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107906051
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
2-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylpentanamide
CID 114010603
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 103891023

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea?
The IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea (CID 59197386) is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea.
What is the SMILES notation for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea?
The canonical SMILES for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea is CCC(CO)(CO)NC(=O)NCCOOCC(C)C.
What is the InChIKey of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea?
The InChIKey is FFJLJYQVNGLVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O5/c1-4-12(8-15,9-16)14-11(17)13-5-6-18-19-7-10(2)3/h10,15-16H,4-9H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea?
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea has a molecular weight of 278.35 g/mol, XLogP of 0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea is sourced from PubChem (CID 59197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).