1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea

C24H31N3O5 — CID 69173856

IUPAC1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1cc(/C=C/c2ccc(OC)c(NC(=O)NCCN3CCOCC3)c2)cc(OC)c1
InChIInChI=1S/C24H31N3O5/c1-29-20-14-19(15-21(17-20)30-2)5-4-18-6-7-23(31-3)22(16-18)26-24(28)25-8-9-27-10-12-32-13-11-27/h4-7,14-17H,8-13H2,1-3H3,(H2,25,26,28)/b5-4+
InChIKeyROFRBHINSJODGW-SNAWJCMRSA-N
MW441.53 g/mol
LogP3.34
Rot. Bonds9

About 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea

1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 69173856) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID69173856
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1cc(/C=C/c2ccc(OC)c(NC(=O)NCCN3CCOCC3)c2)cc(OC)c1
InChIInChI=1S/C24H31N3O5/c1-29-20-14-19(15-21(17-20)30-2)5-4-18-6-7-23(31-3)22(16-18)26-24(28)25-8-9-27-10-12-32-13-11-27/h4-7,14-17H,8-13H2,1-3H3,(H2,25,26,28)/b5-4+
InChIKeyROFRBHINSJODGW-SNAWJCMRSA-N
XLogP3.34
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea (CID 69173856) is 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea is COc1cc(/C=C/c2ccc(OC)c(NC(=O)NCCN3CCOCC3)c2)cc(OC)c1.
What is the InChIKey of 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is ROFRBHINSJODGW-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-29-20-14-19(15-21(17-20)30-2)5-4-18-6-7-23(31-3)22(16-18)26-24(28)25-8-9-27-10-12-32-13-11-27/h4-7,14-17H,8-13H2,1-3H3,(H2,25,26,28)/b5-4+.
What are the key properties of 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 441.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 69173856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).