1-ethyl-3-[(2S)-octan-2-yl]urea

C11H24N2O — CID 94866604

IUPAC1-ethyl-3-[(2S)-octan-2-yl]urea
SMILESCCCCCC[C@H](C)NC(=O)NCC
InChIInChI=1S/C11H24N2O/c1-4-6-7-8-9-10(3)13-11(14)12-5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)/t10-/m0/s1
InChIKeyJPZWPZSGBDKEQC-JTQLQIEISA-N
MW200.33 g/mol
LogP2.66
Rot. Bonds7

About 1-ethyl-3-[(2S)-octan-2-yl]urea

1-ethyl-3-[(2S)-octan-2-yl]urea (PubChem CID 94866604) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-octan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-octan-2-yl]urea
PubChem CID94866604
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-ethyl-3-[(2S)-octan-2-yl]urea
SMILESCCCCCC[C@H](C)NC(=O)NCC
InChIInChI=1S/C11H24N2O/c1-4-6-7-8-9-10(3)13-11(14)12-5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)/t10-/m0/s1
InChIKeyJPZWPZSGBDKEQC-JTQLQIEISA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-octan-2-ylurea
CID 56827686
1-ethyl-3-[(2R)-6-methylheptan-2-yl]urea
CID 94702761
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
N-dodecan-2-ylpropanamide
CID 174988669
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
1-heptan-2-yl-3-(2-methylsulfonylethyl)urea
CID 60603118
1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451389
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
1-ethyl-3-(1-fluoropropan-2-yl)urea
CID 126991916
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-octan-2-yl]urea?
The IUPAC name of 1-ethyl-3-[(2S)-octan-2-yl]urea (CID 94866604) is 1-ethyl-3-[(2S)-octan-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(2S)-octan-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[(2S)-octan-2-yl]urea is CCCCCC[C@H](C)NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[(2S)-octan-2-yl]urea?
The InChIKey is JPZWPZSGBDKEQC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H24N2O/c1-4-6-7-8-9-10(3)13-11(14)12-5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)/t10-/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-octan-2-yl]urea?
1-ethyl-3-[(2S)-octan-2-yl]urea has a molecular weight of 200.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-octan-2-yl]urea is sourced from PubChem (CID 94866604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).