1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea

C20H22N4O3 — CID 17275377

IUPAC1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
SMILESCOc1ccc(-c2noc(CN(C(=O)Nc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C20H22N4O3/c1-14(2)24(20(25)21-16-7-5-4-6-8-16)13-18-22-19(23-27-18)15-9-11-17(26-3)12-10-15/h4-12,14H,13H2,1-3H3,(H,21,25)
InChIKeyKGACSJHKMQQCKF-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.19
Rot. Bonds6

About 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea (PubChem CID 17275377) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
PubChem CID17275377
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
SMILESCOc1ccc(-c2noc(CN(C(=O)Nc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C20H22N4O3/c1-14(2)24(20(25)21-16-7-5-4-6-8-16)13-18-22-19(23-27-18)15-9-11-17(26-3)12-10-15/h4-12,14H,13H2,1-3H3,(H,21,25)
InChIKeyKGACSJHKMQQCKF-UHFFFAOYSA-N
XLogP4.19
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 17275378
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 2990393
3-(3-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 8895627
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 2991324
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(4-phenylphenoxy)-N-propan-2-ylacetamide
CID 71663676
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
2,3-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164402
2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 3899843
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea (CID 17275377) is 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea is COc1ccc(-c2noc(CN(C(=O)Nc3ccccc3)C(C)C)n2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea?
The InChIKey is KGACSJHKMQQCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-14(2)24(20(25)21-16-7-5-4-6-8-16)13-18-22-19(23-27-18)15-9-11-17(26-3)12-10-15/h4-12,14H,13H2,1-3H3,(H,21,25).
What are the key properties of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea?
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea has a molecular weight of 366.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea is sourced from PubChem (CID 17275377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).