1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea

C20H23ClN2O4 — CID 36520782

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea
SMILESO=C(NCCCOc1ccccc1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H23ClN2O4/c21-17-13-15(14-18-19(17)27-12-11-26-18)7-9-23-20(24)22-8-4-10-25-16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12H2,(H2,22,23,24)
InChIKeyFEJGXTBXSXWGOO-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.42
Rot. Bonds8

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea (PubChem CID 36520782) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea
PubChem CID36520782
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea
SMILESO=C(NCCCOc1ccccc1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H23ClN2O4/c21-17-13-15(14-18-19(17)27-12-11-26-18)7-9-23-20(24)22-8-4-10-25-16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12H2,(H2,22,23,24)
InChIKeyFEJGXTBXSXWGOO-UHFFFAOYSA-N
XLogP3.42
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.42
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-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea
CID 55742781
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-phenylphenoxy)acetamide
CID 24655170
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 134037611
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methoxy-3-pyridinyl)urea
CID 55745003
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 55645989
3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 55472944
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea (CID 36520782) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea is O=C(NCCCOc1ccccc1)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea?
The InChIKey is FEJGXTBXSXWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c21-17-13-15(14-18-19(17)27-12-11-26-18)7-9-23-20(24)22-8-4-10-25-16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12H2,(H2,22,23,24).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea has a molecular weight of 390.87 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea is sourced from PubChem (CID 36520782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).