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1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

C16H22N4O3 — CID 126439923

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C16H22N4O3/c1-2-20(10-15(22)12-4-3-5-14(21)8-12)16(23)18-7-6-13-9-17-11-19-13/h3-5,8-9,11,15,21-22H,2,6-7,10H2,1H3,(H,17,19)(H,18,23)/t15-/m0/s1
InChIKeyMQEDRPJSPUPORC-HNNXBMFYSA-N
MW318.38 g/mol
LogP1.42
Rot. Bonds7

About 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 126439923) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID126439923
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C16H22N4O3/c1-2-20(10-15(22)12-4-3-5-14(21)8-12)16(23)18-7-6-13-9-17-11-19-13/h3-5,8-9,11,15,21-22H,2,6-7,10H2,1H3,(H,17,19)(H,18,23)/t15-/m0/s1
InChIKeyMQEDRPJSPUPORC-HNNXBMFYSA-N
XLogP1.42
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The IUPAC name of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 126439923) is 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The canonical SMILES for 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is CCN(C[C@H](O)c1cccc(O)c1)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is MQEDRPJSPUPORC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-20(10-15(22)12-4-3-5-14(21)8-12)16(23)18-7-6-13-9-17-11-19-13/h3-5,8-9,11,15,21-22H,2,6-7,10H2,1H3,(H,17,19)(H,18,23)/t15-/m0/s1.
What are the key properties of 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 318.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 126439923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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