4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide

C21H22BrNO4 — CID 56579623

IUPAC4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide
SMILESO=C(NCc1cccc2c1OCCO2)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C21H22BrNO4/c22-17-6-4-16(5-7-17)21(8-10-25-11-9-21)20(24)23-14-15-2-1-3-18-19(15)27-13-12-26-18/h1-7H,8-14H2,(H,23,24)
InChIKeyPZYPPWBFHNBGRD-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.58
Rot. Bonds4

About 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide

4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide (PubChem CID 56579623) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide
PubChem CID56579623
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide
SMILESO=C(NCc1cccc2c1OCCO2)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C21H22BrNO4/c22-17-6-4-16(5-7-17)21(8-10-25-11-9-21)20(24)23-14-15-2-1-3-18-19(15)27-13-12-26-18/h1-7H,8-14H2,(H,23,24)
InChIKeyPZYPPWBFHNBGRD-UHFFFAOYSA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(1,3-benzodioxol-4-ylmethyl)oxane-4-carboxamide
CID 115294563
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
CID 46418726
1-(4-bromophenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]cyclopropane-1-carboxamide
CID 86950361
1-amino-N-(1,3-benzodioxol-4-ylmethyl)cyclopentane-1-carboxamide
CID 61212288
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 47629990
4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide
CID 169449681
1-(4-bromophenyl)-N-(furan-2-ylmethyl)cyclopentane-1-carboxamide
CID 2214985
4-(4-bromophenyl)-N-[(2R)-butan-2-yl]oxane-4-carboxamide
CID 95149227
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 39630812
1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea
CID 167876209
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide (CID 56579623) is 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide is O=C(NCc1cccc2c1OCCO2)C1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide?
The InChIKey is PZYPPWBFHNBGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4/c22-17-6-4-16(5-7-17)21(8-10-25-11-9-21)20(24)23-14-15-2-1-3-18-19(15)27-13-12-26-18/h1-7H,8-14H2,(H,23,24).
What are the key properties of 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide?
4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide has a molecular weight of 432.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 56579623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).