4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide

C22H20BrN3O2 — CID 142065385

IUPAC4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
SMILESNCc1ccccc1-c1ccc(C(=O)NCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN3O2/c23-18-9-11-19(12-10-18)26-21(27)14-25-22(28)16-7-5-15(6-8-16)20-4-2-1-3-17(20)13-24/h1-12H,13-14,24H2,(H,25,28)(H,26,27)
InChIKeyKOHIVIKWHYZOQR-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.94
Rot. Bonds6

About 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide

4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide (PubChem CID 142065385) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
PubChem CID142065385
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
SMILESNCc1ccccc1-c1ccc(C(=O)NCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN3O2/c23-18-9-11-19(12-10-18)26-21(27)14-25-22(28)16-7-5-15(6-8-16)20-4-2-1-3-17(20)13-24/h1-12H,13-14,24H2,(H,25,28)(H,26,27)
InChIKeyKOHIVIKWHYZOQR-UHFFFAOYSA-N
XLogP3.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromoanilino)-2-oxoethyl]-4-(phenylcarbamoylamino)benzamide
CID 55960943
4-bromo-N-[2-oxo-2-[4-(1H-pyrazol-5-yl)anilino]ethyl]benzamide
CID 55995142
N-[[2-(4-bromophenyl)phenyl]methyl]benzamide
CID 134869465
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991
4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide
CID 166324764
N-[2-[2-(aminomethyl)anilino]-2-oxoethyl]benzamide
CID 64882514
4-bromo-N-[2-(3,4-difluoroanilino)-2-oxoethyl]benzamide
CID 7930162
4-bromo-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 35184223
4-bromo-N-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl]benzamide
CID 55980228
N-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55959917
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
2-(4-bromophenyl)-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 112996188

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide (CID 142065385) is 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide is NCc1ccccc1-c1ccc(C(=O)NCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide?
The InChIKey is KOHIVIKWHYZOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c23-18-9-11-19(12-10-18)26-21(27)14-25-22(28)16-7-5-15(6-8-16)20-4-2-1-3-17(20)13-24/h1-12H,13-14,24H2,(H,25,28)(H,26,27).
What are the key properties of 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide?
4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide has a molecular weight of 438.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 142065385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).