1-(1,3-benzodioxol-5-yl)-3-hexylurea

C14H20N2O3 — CID 4107112

IUPAC1-(1,3-benzodioxol-5-yl)-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-2-3-4-5-8-15-14(17)16-11-6-7-12-13(9-11)19-10-18-12/h6-7,9H,2-5,8,10H2,1H3,(H2,15,16,17)
InChIKeyBNWKJBKXNBQIAA-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.12
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-hexylurea

1-(1,3-benzodioxol-5-yl)-3-hexylurea (PubChem CID 4107112) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-hexylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-hexylurea
PubChem CID4107112
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-2-3-4-5-8-15-14(17)16-11-6-7-12-13(9-11)19-10-18-12/h6-7,9H,2-5,8,10H2,1H3,(H2,15,16,17)
InChIKeyBNWKJBKXNBQIAA-UHFFFAOYSA-N
XLogP3.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
CID 155519779
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-hexylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-hexylurea (CID 4107112) is 1-(1,3-benzodioxol-5-yl)-3-hexylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-hexylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-hexylurea is CCCCCCNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-hexylurea?
The InChIKey is BNWKJBKXNBQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-4-5-8-15-14(17)16-11-6-7-12-13(9-11)19-10-18-12/h6-7,9H,2-5,8,10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-hexylurea?
1-(1,3-benzodioxol-5-yl)-3-hexylurea has a molecular weight of 264.32 g/mol, XLogP of 3.12, 6 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-hexylurea is sourced from PubChem (CID 4107112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).