1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea

C9H18N2O3 — CID 97041017

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)C[C@H]1COCCO1
InChIInChI=1S/C9H18N2O3/c1-3-10-9(12)11(2)6-8-7-13-4-5-14-8/h8H,3-7H2,1-2H3,(H,10,12)/t8-/m0/s1
InChIKeyJDLRUTDKUFQRJA-QMMMGPOBSA-N
MW202.25 g/mol
LogP0.06
Rot. Bonds3

About 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea (PubChem CID 97041017) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea
PubChem CID97041017
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)C[C@H]1COCCO1
InChIInChI=1S/C9H18N2O3/c1-3-10-9(12)11(2)6-8-7-13-4-5-14-8/h8H,3-7H2,1-2H3,(H,10,12)/t8-/m0/s1
InChIKeyJDLRUTDKUFQRJA-QMMMGPOBSA-N
XLogP0.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea (CID 97041017) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea is CCNC(=O)N(C)C[C@H]1COCCO1.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea?
The InChIKey is JDLRUTDKUFQRJA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-10-9(12)11(2)6-8-7-13-4-5-14-8/h8H,3-7H2,1-2H3,(H,10,12)/t8-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea has a molecular weight of 202.25 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea is sourced from PubChem (CID 97041017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).