1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea

C12H16N2O3 — CID 6467037

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O3/c1-2-5-13-12(15)14-9-3-4-10-11(8-9)17-7-6-16-10/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15)
InChIKeyLRWZALONESYGIU-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.99
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea (PubChem CID 6467037) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea
PubChem CID6467037
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O3/c1-2-5-13-12(15)14-9-3-4-10-11(8-9)17-7-6-16-10/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15)
InChIKeyLRWZALONESYGIU-UHFFFAOYSA-N
XLogP1.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Diethofencarb
CID 91742
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-methoxy-phenyl)-urea
CID 10741057
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 971960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-nitrophenyl)urea
CID 2207291
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylthiourea
CID 2731591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-hydroxyethyl)thiourea
CID 2731592
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
N-(3-methoxyphenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6467692
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea (CID 6467037) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea?
The InChIKey is LRWZALONESYGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-5-13-12(15)14-9-3-4-10-11(8-9)17-7-6-16-10/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea has a molecular weight of 236.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propylurea is sourced from PubChem (CID 6467037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).