1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea

C13H18N2O3 — CID 47132811

IUPAC1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-3-9(4-2)14-13(16)15-10-5-6-11-12(7-10)18-8-17-11/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,16)
InChIKeyYBBILPOEDNCVOK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.73
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea

1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea (PubChem CID 47132811) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
PubChem CID47132811
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-3-9(4-2)14-13(16)15-10-5-6-11-12(7-10)18-8-17-11/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,16)
InChIKeyYBBILPOEDNCVOK-UHFFFAOYSA-N
XLogP2.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79814694

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea (CID 47132811) is 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea?
The InChIKey is YBBILPOEDNCVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-9(4-2)14-13(16)15-10-5-6-11-12(7-10)18-8-17-11/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea?
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea has a molecular weight of 250.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea is sourced from PubChem (CID 47132811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).