3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide

C23H21BrClN3O2 — CID 11409159

IUPAC3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(Nc2ccc(C)cc2Cl)c2ccccc2Br)c1
InChIInChI=1S/C23H21BrClN3O2/c1-14-10-11-20(19(25)12-14)28-21(17-8-3-4-9-18(17)24)23(30)27-16-7-5-6-15(13-16)22(29)26-2/h3-13,21,28H,1-2H3,(H,26,29)(H,27,30)
InChIKeyLGHYPXFASNVEFE-UHFFFAOYSA-N
MW486.80 g/mol
LogP5.56
Rot. Bonds6

About 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide

3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide (PubChem CID 11409159) has the molecular formula C23H21BrClN3O2 and a molecular weight of 486.80 g/mol. Its IUPAC name is 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide
PubChem CID11409159
Molecular FormulaC23H21BrClN3O2
Molecular Weight486.80 g/mol
Exact Mass485.05
IUPAC Name3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(Nc2ccc(C)cc2Cl)c2ccccc2Br)c1
InChIInChI=1S/C23H21BrClN3O2/c1-14-10-11-20(19(25)12-14)28-21(17-8-3-4-9-18(17)24)23(30)27-16-7-5-6-15(13-16)22(29)26-2/h3-13,21,28H,1-2H3,(H,26,29)(H,27,30)
InChIKeyLGHYPXFASNVEFE-UHFFFAOYSA-N
XLogP5.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-chlorophenyl)sulfanylpropanoylamino]-N-methylbenzamide
CID 134037507
3-(2-chloropropanoylamino)-N-methylbenzamide
CID 43244627
3-[1-(2-chlorophenyl)ethylamino]-N-methylbenzamide
CID 43181477
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
2-(2-chloro-4-methylanilino)-N-methylpropanamide
CID 43085457
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 51167571
N-(4-acetamido-3-chlorophenyl)-3-bromobenzamide
CID 51321405
3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-methylbenzamide
CID 17233132
2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide
CID 10254516
methyl 2-(2-bromophenyl)-2-(3-methylanilino)acetate
CID 60993931
3-[[2-(3-bromoanilino)acetyl]amino]-N-methylbenzamide
CID 33159048
2-(3-acetylanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9084577

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide (CID 11409159) is 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)C(Nc2ccc(C)cc2Cl)c2ccccc2Br)c1.
What is the InChIKey of 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide?
The InChIKey is LGHYPXFASNVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O2/c1-14-10-11-20(19(25)12-14)28-21(17-8-3-4-9-18(17)24)23(30)27-16-7-5-6-15(13-16)22(29)26-2/h3-13,21,28H,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide?
3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide has a molecular weight of 486.80 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromophenyl)-2-(2-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 11409159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).