1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea

C11H20N2O3 — CID 109389130

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)NCCC1=CCOCC1
InChIInChI=1S/C11H20N2O3/c1-9(8-14)13-11(15)12-5-2-10-3-6-16-7-4-10/h3,9,14H,2,4-8H2,1H3,(H2,12,13,15)/t9-/m0/s1
InChIKeyYKQGHIKBTSIXIK-VIFPVBQESA-N
MW228.29 g/mol
LogP0.40
Rot. Bonds5

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 109389130) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
PubChem CID109389130
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)NCCC1=CCOCC1
InChIInChI=1S/C11H20N2O3/c1-9(8-14)13-11(15)12-5-2-10-3-6-16-7-4-10/h3,9,14H,2,4-8H2,1H3,(H2,12,13,15)/t9-/m0/s1
InChIKeyYKQGHIKBTSIXIK-VIFPVBQESA-N
XLogP0.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-methylurea
CID 109390182
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 109377909
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 75388439
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4-methoxybutan-2-amine
CID 115763581
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 109392623
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109392300
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 71867691
1-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 109389130) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea is C[C@@H](CO)NC(=O)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The InChIKey is YKQGHIKBTSIXIK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(8-14)13-11(15)12-5-2-10-3-6-16-7-4-10/h3,9,14H,2,4-8H2,1H3,(H2,12,13,15)/t9-/m0/s1.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 228.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 109389130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).