1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea

C19H21N5O5 — CID 2957313

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCOCC3)c3nonc23)c(OC)c1
InChIInChI=1S/C19H21N5O5/c1-26-12-3-4-13(16(11-12)27-2)20-19(25)21-14-5-6-15(18-17(14)22-29-23-18)24-7-9-28-10-8-24/h3-6,11H,7-10H2,1-2H3,(H2,20,21,25)
InChIKeyLYBDJIUGNNFQJA-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.72
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea

1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea (PubChem CID 2957313) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
PubChem CID2957313
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCOCC3)c3nonc23)c(OC)c1
InChIInChI=1S/C19H21N5O5/c1-26-12-3-4-13(16(11-12)27-2)20-19(25)21-14-5-6-15(18-17(14)22-29-23-18)24-7-9-28-10-8-24/h3-6,11H,7-10H2,1-2H3,(H2,20,21,25)
InChIKeyLYBDJIUGNNFQJA-UHFFFAOYSA-N
XLogP2.72
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea (CID 2957313) is 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea is COc1ccc(NC(=O)Nc2ccc(N3CCOCC3)c3nonc23)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea?
The InChIKey is LYBDJIUGNNFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-26-12-3-4-13(16(11-12)27-2)20-19(25)21-14-5-6-15(18-17(14)22-29-23-18)24-7-9-28-10-8-24/h3-6,11H,7-10H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea?
1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea has a molecular weight of 399.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea is sourced from PubChem (CID 2957313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).