1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide

C21H16Br2N2O3 — CID 25059700

IUPAC1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2ccccc2Br)cc1C(=O)Nc1ccccc1Br
InChIInChI=1S/C21H16Br2N2O3/c1-28-19-11-10-13(20(26)24-17-8-4-2-6-15(17)22)12-14(19)21(27)25-18-9-5-3-7-16(18)23/h2-12H,1H3,(H,24,26)(H,25,27)
InChIKeyTXGZJTYKDVZEPK-UHFFFAOYSA-N
MW504.18 g/mol
LogP5.72
Rot. Bonds5

About 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 25059700) has the molecular formula C21H16Br2N2O3 and a molecular weight of 504.18 g/mol. Its IUPAC name is 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID25059700
Molecular FormulaC21H16Br2N2O3
Molecular Weight504.18 g/mol
Exact Mass501.95
IUPAC Name1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2ccccc2Br)cc1C(=O)Nc1ccccc1Br
InChIInChI=1S/C21H16Br2N2O3/c1-28-19-11-10-13(20(26)24-17-8-4-2-6-15(17)22)12-14(19)21(27)25-18-9-5-3-7-16(18)23/h2-12H,1H3,(H,24,26)(H,25,27)
InChIKeyTXGZJTYKDVZEPK-UHFFFAOYSA-N
XLogP5.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.18
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide (CID 25059700) is 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide is COc1ccc(C(=O)Nc2ccccc2Br)cc1C(=O)Nc1ccccc1Br.
What is the InChIKey of 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is TXGZJTYKDVZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N2O3/c1-28-19-11-10-13(20(26)24-17-8-4-2-6-15(17)22)12-14(19)21(27)25-18-9-5-3-7-16(18)23/h2-12H,1H3,(H,24,26)(H,25,27).
What are the key properties of 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 504.18 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-bromophenyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 25059700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).