1-(1-hydroxypropan-2-yl)-3-octadecylurea

C22H46N2O2 — CID 130441437

IUPAC1-(1-hydroxypropan-2-yl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(C)CO
InChIInChI=1S/C22H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(26)24-21(2)20-25/h21,25H,3-20H2,1-2H3,(H2,23,24,26)
InChIKeyHKSKLEDWSADCBT-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.93
Rot. Bonds19

About 1-(1-hydroxypropan-2-yl)-3-octadecylurea

1-(1-hydroxypropan-2-yl)-3-octadecylurea (PubChem CID 130441437) has the molecular formula C22H46N2O2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-3-octadecylurea.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-3-octadecylurea
PubChem CID130441437
Molecular FormulaC22H46N2O2
Molecular Weight370.62 g/mol
Exact Mass370.36
IUPAC Name1-(1-hydroxypropan-2-yl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(C)CO
InChIInChI=1S/C22H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(26)24-21(2)20-25/h21,25H,3-20H2,1-2H3,(H2,23,24,26)
InChIKeyHKSKLEDWSADCBT-UHFFFAOYSA-N
XLogP5.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-propan-2-ylurea
CID 23264656
1-[2-[butyl(methyl)amino]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111121311
1-dodecyl-3-[1-(2-methoxyethoxy)propan-2-yl]urea
CID 130424651
1-butyl-3-octylurea
CID 17269600
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
CID 90441493
1-propyl-3-tridecylurea
CID 10934987
1-ethyl-3-octan-2-ylurea
CID 56827686
1-heptan-4-yl-3-pentylurea
CID 123857321
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
N-(1-hydroxypropan-2-yl)heptanamide
CID 43418581

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-3-octadecylurea?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-3-octadecylurea (CID 130441437) is 1-(1-hydroxypropan-2-yl)-3-octadecylurea.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-3-octadecylurea?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NC(C)CO.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-3-octadecylurea?
The InChIKey is HKSKLEDWSADCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(26)24-21(2)20-25/h21,25H,3-20H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(1-hydroxypropan-2-yl)-3-octadecylurea?
1-(1-hydroxypropan-2-yl)-3-octadecylurea has a molecular weight of 370.62 g/mol, XLogP of 5.93, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-3-octadecylurea is sourced from PubChem (CID 130441437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).