1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea

C21H25N3O5 — CID 25014529

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
SMILESO=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O5/c25-21(23-17-5-6-19-20(14-17)29-15-28-19)22-16-3-1-4-18(13-16)27-10-2-7-24-8-11-26-12-9-24/h1,3-6,13-14H,2,7-12,15H2,(H2,22,23,25)
InChIKeyABPPDSVPLCWIMX-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.16
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea (PubChem CID 25014529) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
PubChem CID25014529
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
SMILESO=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O5/c25-21(23-17-5-6-19-20(14-17)29-15-28-19)22-16-3-1-4-18(13-16)27-10-2-7-24-8-11-26-12-9-24/h1,3-6,13-14H,2,7-12,15H2,(H2,22,23,25)
InChIKeyABPPDSVPLCWIMX-UHFFFAOYSA-N
XLogP3.16
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25014697
1-(3-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25015710
1-(4-Fluoro-3-(3-morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25015206
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 835559
1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
CID 6918243
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
1-(3,5-Difluorophenyl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]imidazolidin-2-one
CID 44404623
1-(1,3-Benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea
CID 970394
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetamide
CID 2465911
1-(1,3-Benzodioxol-5-yl)-3-(2,4-difluorophenyl)urea
CID 2554270
1-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)urea
CID 3704231

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea (CID 25014529) is 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea is O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea?
The InChIKey is ABPPDSVPLCWIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-21(23-17-5-6-19-20(14-17)29-15-28-19)22-16-3-1-4-18(13-16)27-10-2-7-24-8-11-26-12-9-24/h1,3-6,13-14H,2,7-12,15H2,(H2,22,23,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea has a molecular weight of 399.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea is sourced from PubChem (CID 25014529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).