1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea

C19H21BrN2O4 — CID 51945224

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H21BrN2O4/c1-11-4-5-16(24-3)13(8-11)12(2)21-19(23)22-15-10-18-17(9-14(15)20)25-6-7-26-18/h4-5,8-10,12H,6-7H2,1-3H3,(H2,21,22,23)/t12-/m1/s1
InChIKeyRPOHARWJLFTDJN-GFCCVEGCSA-N
MW421.29 g/mol
LogP4.42
Rot. Bonds4

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea (PubChem CID 51945224) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
PubChem CID51945224
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H21BrN2O4/c1-11-4-5-16(24-3)13(8-11)12(2)21-19(23)22-15-10-18-17(9-14(15)20)25-6-7-26-18/h4-5,8-10,12H,6-7H2,1-3H3,(H2,21,22,23)/t12-/m1/s1
InChIKeyRPOHARWJLFTDJN-GFCCVEGCSA-N
XLogP4.42
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylurea
CID 41077139
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 51264449
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42928249
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 43697668
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
(2S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412352
(2R)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412359
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9263899
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
1-(4-bromo-2-methylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55695604
2-ethyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butanamide
CID 78813044
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-methylbut-2-enamide
CID 47010076

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea (CID 51945224) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea is COc1ccc(C)cc1[C@@H](C)NC(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The InChIKey is RPOHARWJLFTDJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-11-4-5-16(24-3)13(8-11)12(2)21-19(23)22-15-10-18-17(9-14(15)20)25-6-7-26-18/h4-5,8-10,12H,6-7H2,1-3H3,(H2,21,22,23)/t12-/m1/s1.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea has a molecular weight of 421.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea is sourced from PubChem (CID 51945224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).