N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide

C28H23BrN4O2 — CID 11364514

IUPACN-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br
InChIInChI=1S/C28H23BrN4O2/c1-35-26-15-10-20(16-23(26)29)28(34)31-22-11-6-18(7-12-22)17-30-21-13-8-19(9-14-21)27-32-24-4-2-3-5-25(24)33-27/h2-16,30H,17H2,1H3,(H,31,34)(H,32,33)
InChIKeyZXCHHWOWYQRGIU-UHFFFAOYSA-N
MW527.42 g/mol
LogP6.87
Rot. Bonds7

About N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide

N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide (PubChem CID 11364514) has the molecular formula C28H23BrN4O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
PubChem CID11364514
Molecular FormulaC28H23BrN4O2
Molecular Weight527.42 g/mol
Exact Mass526.10
IUPAC NameN-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br
InChIInChI=1S/C28H23BrN4O2/c1-35-26-15-10-20(16-23(26)29)28(34)31-22-11-6-18(7-12-22)17-30-21-13-8-19(9-14-21)27-32-24-4-2-3-5-25(24)33-27/h2-16,30H,17H2,1H3,(H,31,34)(H,32,33)
InChIKeyZXCHHWOWYQRGIU-UHFFFAOYSA-N
XLogP6.87
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide (CID 11364514) is N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br.
What is the InChIKey of N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The InChIKey is ZXCHHWOWYQRGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O2/c1-35-26-15-10-20(16-23(26)29)28(34)31-22-11-6-18(7-12-22)17-30-21-13-8-19(9-14-21)27-32-24-4-2-3-5-25(24)33-27/h2-16,30H,17H2,1H3,(H,31,34)(H,32,33).
What are the key properties of N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide has a molecular weight of 527.42 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]phenyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 11364514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).