1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea

C10H20N2O2 — CID 126729792

IUPAC1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea
SMILESCC[C@H]1C[C@@H](N(C)C(=O)NC)CCO1
InChIInChI=1S/C10H20N2O2/c1-4-9-7-8(5-6-14-9)12(3)10(13)11-2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9-/m0/s1
InChIKeyTXNSICSCBZKBJK-IUCAKERBSA-N
MW200.28 g/mol
LogP1.22
Rot. Bonds2

About 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea

1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea (PubChem CID 126729792) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea
PubChem CID126729792
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea
SMILESCC[C@H]1C[C@@H](N(C)C(=O)NC)CCO1
InChIInChI=1S/C10H20N2O2/c1-4-9-7-8(5-6-14-9)12(3)10(13)11-2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9-/m0/s1
InChIKeyTXNSICSCBZKBJK-IUCAKERBSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea?
The IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea (CID 126729792) is 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea is CC[C@H]1C[C@@H](N(C)C(=O)NC)CCO1.
What is the InChIKey of 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea?
The InChIKey is TXNSICSCBZKBJK-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-4-9-7-8(5-6-14-9)12(3)10(13)11-2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea?
1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea has a molecular weight of 200.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 126729792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).