3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea

C13H18N2O3 — CID 47135837

IUPAC3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-3-4-7-15(2)13(16)14-10-5-6-11-12(8-10)18-9-17-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16)
InChIKeyKVQJFMVHAZGALR-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.68
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea (PubChem CID 47135837) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
PubChem CID47135837
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-3-4-7-15(2)13(16)14-10-5-6-11-12(8-10)18-9-17-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16)
InChIKeyKVQJFMVHAZGALR-UHFFFAOYSA-N
XLogP2.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
2-N-(1,3-benzodioxol-5-yl)-1-N-butyl-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109140207
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125167071
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263949
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
3-(1,3-benzodioxol-5-yl)-1-(cyclopropylmethyl)-1-propylurea
CID 47022406

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea (CID 47135837) is 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea is CCCCN(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea?
The InChIKey is KVQJFMVHAZGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-7-15(2)13(16)14-10-5-6-11-12(8-10)18-9-17-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea?
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea has a molecular weight of 250.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea is sourced from PubChem (CID 47135837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).