N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide

C22H18BrNO5 — CID 2471016

IUPACN-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H18BrNO5/c1-26-20-10-15(9-17(23)21(20)27-12-14-5-3-2-4-6-14)22(25)24-16-7-8-18-19(11-16)29-13-28-18/h2-11H,12-13H2,1H3,(H,24,25)
InChIKeyCCRYRCQMNSEESQ-UHFFFAOYSA-N
MW456.29 g/mol
LogP5.02
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide

N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide (PubChem CID 2471016) has the molecular formula C22H18BrNO5 and a molecular weight of 456.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide
PubChem CID2471016
Molecular FormulaC22H18BrNO5
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H18BrNO5/c1-26-20-10-15(9-17(23)21(20)27-12-14-5-3-2-4-6-14)22(25)24-16-7-8-18-19(11-16)29-13-28-18/h2-11H,12-13H2,1H3,(H,24,25)
InChIKeyCCRYRCQMNSEESQ-UHFFFAOYSA-N
XLogP5.02
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3368455
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 8702201
N-(4-bromophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 16567430
N-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-4-methylbenzamide
CID 2640874
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171771
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
N-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 26908303
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-(4-chlorophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9243640
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
3-bromo-N-(4-ethylphenyl)-5-methoxy-4-[(4-methylphenyl)methoxy]benzamide
CID 5178991
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide (CID 2471016) is N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide?
The InChIKey is CCRYRCQMNSEESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO5/c1-26-20-10-15(9-17(23)21(20)27-12-14-5-3-2-4-6-14)22(25)24-16-7-8-18-19(11-16)29-13-28-18/h2-11H,12-13H2,1H3,(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide?
N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide has a molecular weight of 456.29 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 2471016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).