1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea

C17H24N2O3 — CID 113215989

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea
SMILESCCCCCNC(=O)NC1(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24N2O3/c1-2-3-4-9-18-16(20)19-17(7-8-17)13-5-6-14-15(12-13)22-11-10-21-14/h5-6,12H,2-4,7-11H2,1H3,(H2,18,19,20)
InChIKeyFFBRXZXQIBFZIO-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.94
Rot. Bonds6

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea (PubChem CID 113215989) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea
PubChem CID113215989
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea
SMILESCCCCCNC(=O)NC1(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24N2O3/c1-2-3-4-9-18-16(20)19-17(7-8-17)13-5-6-14-15(12-13)22-11-10-21-14/h5-6,12H,2-4,7-11H2,1H3,(H2,18,19,20)
InChIKeyFFBRXZXQIBFZIO-UHFFFAOYSA-N
XLogP2.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.94
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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pentanamide
CID 113091240
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113215932
1-pentyl-3-(1-phenylcyclopropyl)urea
CID 110490775
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetamide
CID 146106549
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(pyridin-2-ylmethyl)urea
CID 113215953
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-fluorophenyl)urea
CID 113216021
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
1-(3,4-difluorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216084
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea
CID 146138921
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea (CID 113215989) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea is CCCCCNC(=O)NC1(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea?
The InChIKey is FFBRXZXQIBFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-3-4-9-18-16(20)19-17(7-8-17)13-5-6-14-15(12-13)22-11-10-21-14/h5-6,12H,2-4,7-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea has a molecular weight of 304.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-pentylurea is sourced from PubChem (CID 113215989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).