2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide

C24H22BrNO4 — CID 55388733

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cc2cc3c(cc2Br)OCCO3)c2ccccc2)cc1
InChIInChI=1S/C24H22BrNO4/c1-28-19-9-7-17(8-10-19)24(16-5-3-2-4-6-16)26-23(27)14-18-13-21-22(15-20(18)25)30-12-11-29-21/h2-10,13,15,24H,11-12,14H2,1H3,(H,26,27)
InChIKeyCBJCBDSTQCQCGA-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.68
Rot. Bonds6

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide (PubChem CID 55388733) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
PubChem CID55388733
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cc2cc3c(cc2Br)OCCO3)c2ccccc2)cc1
InChIInChI=1S/C24H22BrNO4/c1-28-19-9-7-17(8-10-19)24(16-5-3-2-4-6-16)26-23(27)14-18-13-21-22(15-20(18)25)30-12-11-29-21/h2-10,13,15,24H,11-12,14H2,1H3,(H,26,27)
InChIKeyCBJCBDSTQCQCGA-UHFFFAOYSA-N
XLogP4.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440520
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55440663
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
2-(2,4-dimethoxyphenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 9464338
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 95180836
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
2-anilino-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 18197509
3-bromo-N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 17435888
3-bromo-N-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 40789490

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide (CID 55388733) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide is COc1ccc(C(NC(=O)Cc2cc3c(cc2Br)OCCO3)c2ccccc2)cc1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
The InChIKey is CBJCBDSTQCQCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c1-28-19-9-7-17(8-10-19)24(16-5-3-2-4-6-16)26-23(27)14-18-13-21-22(15-20(18)25)30-12-11-29-21/h2-10,13,15,24H,11-12,14H2,1H3,(H,26,27).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide has a molecular weight of 468.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 55388733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).