2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide

C22H20BrN3O2 — CID 175550780

IUPAC2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide
SMILESCC(=O)N(c1ccc(Br)cc1)c1cccc(CNc2ccccc2C(N)=O)c1
InChIInChI=1S/C22H20BrN3O2/c1-15(27)26(18-11-9-17(23)10-12-18)19-6-4-5-16(13-19)14-25-21-8-3-2-7-20(21)22(24)28/h2-13,25H,14H2,1H3,(H2,24,28)
InChIKeyQZWAMJJBWWGCNB-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.84
Rot. Bonds6

About 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide

2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide (PubChem CID 175550780) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide.

Molecular Properties

Compound Name2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide
PubChem CID175550780
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide
SMILESCC(=O)N(c1ccc(Br)cc1)c1cccc(CNc2ccccc2C(N)=O)c1
InChIInChI=1S/C22H20BrN3O2/c1-15(27)26(18-11-9-17(23)10-12-18)19-6-4-5-16(13-19)14-25-21-8-3-2-7-20(21)22(24)28/h2-13,25H,14H2,1H3,(H2,24,28)
InChIKeyQZWAMJJBWWGCNB-UHFFFAOYSA-N
XLogP4.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[[2-(4-bromophenyl)acetyl]amino]phenyl]methylamino]benzamide
CID 171062625
1-[2-[(3-bromophenyl)methylamino]phenyl]ethanone
CID 102579783
2-[[3-(phenylcarbamoylamino)phenyl]methylamino]benzamide
CID 171062567
2-amino-3-[(3-bromophenyl)methylamino]benzamide
CID 113332669
3-[(3-hydroxyphenyl)methylamino]-2-methylbenzamide
CID 43694119
N-[4-(N-acetylanilino)phenyl]-N-phenylacetamide
CID 14470893
2-[[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 31526257
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]benzamide
CID 126032170
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide
CID 58450488
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
2-(N-acetyl-3-phenylanilino)benzamide
CID 90461345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide?
The IUPAC name of 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide (CID 175550780) is 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide.
What is the SMILES notation for 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide?
The canonical SMILES for 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide is CC(=O)N(c1ccc(Br)cc1)c1cccc(CNc2ccccc2C(N)=O)c1.
What is the InChIKey of 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide?
The InChIKey is QZWAMJJBWWGCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-15(27)26(18-11-9-17(23)10-12-18)19-6-4-5-16(13-19)14-25-21-8-3-2-7-20(21)22(24)28/h2-13,25H,14H2,1H3,(H2,24,28).
What are the key properties of 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide?
2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide has a molecular weight of 438.33 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(N-acetyl-4-bromoanilino)phenyl]methylamino]benzamide is sourced from PubChem (CID 175550780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).