1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea

C23H31N3O4 — CID 663600

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C23H31N3O4/c1-28-21-10-9-19(17-22(21)29-2)18-26(12-6-11-25-13-15-30-16-14-25)23(27)24-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,24,27)
InChIKeyJGTSZZZMOHLHKB-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.46
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea

1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea (PubChem CID 663600) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
PubChem CID663600
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C23H31N3O4/c1-28-21-10-9-19(17-22(21)29-2)18-26(12-6-11-25-13-15-30-16-14-25)23(27)24-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,24,27)
InChIKeyJGTSZZZMOHLHKB-UHFFFAOYSA-N
XLogP3.46
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea (CID 663600) is 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea is COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea?
The InChIKey is JGTSZZZMOHLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-28-21-10-9-19(17-22(21)29-2)18-26(12-6-11-25-13-15-30-16-14-25)23(27)24-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,24,27).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea?
1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea has a molecular weight of 413.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea is sourced from PubChem (CID 663600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).