1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea

C12H14N2O4 — CID 108895209

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O4/c1-8(15)4-5-13-12(16)14-9-2-3-10-11(6-9)18-7-17-10/h2-3,6H,4-5,7H2,1H3,(H2,13,14,16)
InChIKeyGKLGMMFHSQHMBF-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.52
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea

1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea (PubChem CID 108895209) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
PubChem CID108895209
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O4/c1-8(15)4-5-13-12(16)14-9-2-3-10-11(6-9)18-7-17-10/h2-3,6H,4-5,7H2,1H3,(H2,13,14,16)
InChIKeyGKLGMMFHSQHMBF-UHFFFAOYSA-N
XLogP1.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
CID 155519779
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea (CID 108895209) is 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea is CC(=O)CCNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea?
The InChIKey is GKLGMMFHSQHMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)4-5-13-12(16)14-9-2-3-10-11(6-9)18-7-17-10/h2-3,6H,4-5,7H2,1H3,(H2,13,14,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea has a molecular weight of 250.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea is sourced from PubChem (CID 108895209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).