N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide

C22H20BrN3O2 — CID 54840309

IUPACN-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(NCC(=O)Nc3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H20BrN3O2/c1-15-3-2-4-16(13-15)22(28)26-20-11-9-18(10-12-20)24-14-21(27)25-19-7-5-17(23)6-8-19/h2-13,24H,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyLMWYZPHQSUHBBR-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.06
Rot. Bonds6

About N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide

N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide (PubChem CID 54840309) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide
PubChem CID54840309
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC NameN-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(NCC(=O)Nc3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H20BrN3O2/c1-15-3-2-4-16(13-15)22(28)26-20-11-9-18(10-12-20)24-14-21(27)25-19-7-5-17(23)6-8-19/h2-13,24H,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyLMWYZPHQSUHBBR-UHFFFAOYSA-N
XLogP5.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]benzamide
CID 54840407
N-[4-[[2-[4-(ethylcarbamoyl)anilino]acetyl]amino]phenyl]-3-methylbenzamide
CID 54839088
3-methyl-N-[4-[[2-(4-propan-2-yloxyanilino)acetyl]amino]phenyl]benzamide
CID 54822485
N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54840317
N-[4-[[2-(3-methoxyanilino)acetyl]amino]phenyl]-3-methylbenzamide
CID 54814544
3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54833495
3-methyl-N-[4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]phenyl]benzamide
CID 54840284
N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54840381
N-[4-[[2-[3-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54842373
3-methyl-N-[4-[[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840259
3-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811111
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide (CID 54840309) is N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(NCC(=O)Nc3ccc(Br)cc3)cc2)c1.
What is the InChIKey of N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The InChIKey is LMWYZPHQSUHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-15-3-2-4-16(13-15)22(28)26-20-11-9-18(10-12-20)24-14-21(27)25-19-7-5-17(23)6-8-19/h2-13,24H,14H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide has a molecular weight of 438.33 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 54840309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).