1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea

C15H22N2O3 — CID 47132513

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22N2O3/c1-2-3-4-8-16-15(18)17-12-6-7-13-14(11-12)20-10-5-9-19-13/h6-7,11H,2-5,8-10H2,1H3,(H2,16,17,18)
InChIKeyPHMACEWFBNMYPN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.16
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea (PubChem CID 47132513) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
PubChem CID47132513
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22N2O3/c1-2-3-4-8-16-15(18)17-12-6-7-13-14(11-12)20-10-5-9-19-13/h6-7,11H,2-5,8-10H2,1H3,(H2,16,17,18)
InChIKeyPHMACEWFBNMYPN-UHFFFAOYSA-N
XLogP3.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.16
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-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149881
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
CID 95770370
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea (CID 47132513) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea is CCCCCNC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea?
The InChIKey is PHMACEWFBNMYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-8-16-15(18)17-12-6-7-13-14(11-12)20-10-5-9-19-13/h6-7,11H,2-5,8-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea has a molecular weight of 278.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea is sourced from PubChem (CID 47132513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).