1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea

C22H22N2O4 — CID 60543898

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea
SMILESCC(NC(=O)NCCOc1cccc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O4/c1-15(17-9-10-20-21(13-17)28-14-27-20)24-22(25)23-11-12-26-19-8-4-6-16-5-2-3-7-18(16)19/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,25)
InChIKeyYTDWSQLCVUHHHX-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.01
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea (PubChem CID 60543898) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea
PubChem CID60543898
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea
SMILESCC(NC(=O)NCCOc1cccc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O4/c1-15(17-9-10-20-21(13-17)28-14-27-20)24-22(25)23-11-12-26-19-8-4-6-16-5-2-3-7-18(16)19/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,25)
InChIKeyYTDWSQLCVUHHHX-UHFFFAOYSA-N
XLogP4.01
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
N-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51323962
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1H-indol-2-ylmethyl)urea
CID 60603738
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94157484
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
3-(2-naphthalen-1-yloxyethylcarbamoylamino)-N-propan-2-ylpropanamide
CID 60544727
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55750628
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea (CID 60543898) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea is CC(NC(=O)NCCOc1cccc2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea?
The InChIKey is YTDWSQLCVUHHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(17-9-10-20-21(13-17)28-14-27-20)24-22(25)23-11-12-26-19-8-4-6-16-5-2-3-7-18(16)19/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea has a molecular weight of 378.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea is sourced from PubChem (CID 60543898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).