1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea

C25H34N2O3 — CID 70230799

IUPAC1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea
SMILESCCCCCCCC(NC(=O)Nc1ccccc1)[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H34N2O3/c1-3-4-5-6-10-13-22(27-25(28)26-21-11-8-7-9-12-21)19(2)20-14-15-23-24(18-20)30-17-16-29-23/h7-9,11-12,14-15,18-19,22H,3-6,10,13,16-17H2,1-2H3,(H2,26,27,28)/t19-,22?/m1/s1
InChIKeyUMFXEHHIUTXHFN-LCQOSCCDSA-N
MW410.56 g/mol
LogP6.11
Rot. Bonds10

About 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea (PubChem CID 70230799) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea
PubChem CID70230799
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea
SMILESCCCCCCCC(NC(=O)Nc1ccccc1)[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H34N2O3/c1-3-4-5-6-10-13-22(27-25(28)26-21-11-8-7-9-12-21)19(2)20-14-15-23-24(18-20)30-17-16-29-23/h7-9,11-12,14-15,18-19,22H,3-6,10,13,16-17H2,1-2H3,(H2,26,27,28)/t19-,22?/m1/s1
InChIKeyUMFXEHHIUTXHFN-LCQOSCCDSA-N
XLogP6.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea with MolForge

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Related Compounds

cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea
CID 143934902
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 9117038
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylhexan-3-amine
CID 83050377
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea (CID 70230799) is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea is CCCCCCCC(NC(=O)Nc1ccccc1)[C@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea?
The InChIKey is UMFXEHHIUTXHFN-LCQOSCCDSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-3-4-5-6-10-13-22(27-25(28)26-21-11-8-7-9-12-21)19(2)20-14-15-23-24(18-20)30-17-16-29-23/h7-9,11-12,14-15,18-19,22H,3-6,10,13,16-17H2,1-2H3,(H2,26,27,28)/t19-,22?/m1/s1.
What are the key properties of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea?
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea has a molecular weight of 410.56 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea is sourced from PubChem (CID 70230799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).