1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

C16H22N4O5 — CID 167881325

IUPAC1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCOc1cc(OC)cc(C(O)CNC(=O)NC(C)c2nc(C)no2)c1
InChIInChI=1S/C16H22N4O5/c1-9(15-19-10(2)20-25-15)18-16(22)17-8-14(21)11-5-12(23-3)7-13(6-11)24-4/h5-7,9,14,21H,8H2,1-4H3,(H2,17,18,22)
InChIKeyIDBHCCDCXLVHIB-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.49
Rot. Bonds7

About 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (PubChem CID 167881325) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
PubChem CID167881325
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCOc1cc(OC)cc(C(O)CNC(=O)NC(C)c2nc(C)no2)c1
InChIInChI=1S/C16H22N4O5/c1-9(15-19-10(2)20-25-15)18-16(22)17-8-14(21)11-5-12(23-3)7-13(6-11)24-4/h5-7,9,14,21H,8H2,1-4H3,(H2,17,18,22)
InChIKeyIDBHCCDCXLVHIB-UHFFFAOYSA-N
XLogP1.49
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3,5-dimethylphenyl)ethyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115244
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 94806001
1-[(2-methoxynaphthalen-1-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 95351009
3,4,5-trimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 94809095
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55750628
1-[[1-(dimethylamino)cyclohexyl]methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 95290615
1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
CID 95307029
1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[(1R)-1-(5-methylfuran-2-yl)ethyl]urea
CID 94179735
methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate
CID 77230842
2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 51729270
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylpentan-2-yl)urea
CID 111115210
tert-butyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 56770615

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (CID 167881325) is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is COc1cc(OC)cc(C(O)CNC(=O)NC(C)c2nc(C)no2)c1.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The InChIKey is IDBHCCDCXLVHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-9(15-19-10(2)20-25-15)18-16(22)17-8-14(21)11-5-12(23-3)7-13(6-11)24-4/h5-7,9,14,21H,8H2,1-4H3,(H2,17,18,22).
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea has a molecular weight of 350.38 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is sourced from PubChem (CID 167881325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).