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

C12H14N2O3 — CID 47152145

IUPAC1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
SMILESO=C(NCC1CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3/c15-12(13-6-8-1-2-8)14-9-3-4-10-11(5-9)17-7-16-10/h3-5,8H,1-2,6-7H2,(H2,13,14,15)
InChIKeyQOFDPSWHINONDP-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.95
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea (PubChem CID 47152145) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
PubChem CID47152145
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
SMILESO=C(NCC1CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3/c15-12(13-6-8-1-2-8)14-9-3-4-10-11(5-9)17-7-16-10/h3-5,8H,1-2,6-7H2,(H2,13,14,15)
InChIKeyQOFDPSWHINONDP-UHFFFAOYSA-N
XLogP1.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
CID 27241041
1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
CID 22430469
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea (CID 47152145) is 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea is O=C(NCC1CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea?
The InChIKey is QOFDPSWHINONDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(13-6-8-1-2-8)14-9-3-4-10-11(5-9)17-7-16-10/h3-5,8H,1-2,6-7H2,(H2,13,14,15).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea has a molecular weight of 234.25 g/mol, XLogP of 1.95, 3 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-(cyclopropylmethyl)urea is sourced from PubChem (CID 47152145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).