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

C14H20N2O3 — CID 47103492

IUPAC1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O3/c1-2-3-7-15-14(17)16-11-5-6-12-13(10-11)19-9-4-8-18-12/h5-6,10H,2-4,7-9H2,1H3,(H2,15,16,17)
InChIKeyWFFAVLYUJAKBDF-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.77
Rot. Bonds4

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

1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea (PubChem CID 47103492) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
PubChem CID47103492
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O3/c1-2-3-7-15-14(17)16-11-5-6-12-13(10-11)19-9-4-8-18-12/h5-6,10H,2-4,7-9H2,1H3,(H2,15,16,17)
InChIKeyWFFAVLYUJAKBDF-UHFFFAOYSA-N
XLogP2.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
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
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
CID 95770370
N-tert-butyl-2-[[butylamino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111860512
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The IUPAC name of 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea (CID 47103492) is 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea.
What is the SMILES notation for 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The canonical SMILES for 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea is CCCCNC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The InChIKey is WFFAVLYUJAKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-7-15-14(17)16-11-5-6-12-13(10-11)19-9-4-8-18-12/h5-6,10H,2-4,7-9H2,1H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea has a molecular weight of 264.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea is sourced from PubChem (CID 47103492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).