butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide

C27H26Cl2N2O5 — CID 21153641

IUPACbutanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
SMILESCCCC(=O)O.CN(C(=O)CNC(=O)c1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H18Cl2N2O3.C4H8O2/c1-27(21(28)14-26-23(30)15-7-3-2-4-8-15)20-12-11-16(24)13-18(20)22(29)17-9-5-6-10-19(17)25;1-2-3-4(5)6/h2-13H,14H2,1H3,(H,26,30);2-3H2,1H3,(H,5,6)
InChIKeyHXFABXZTNNZHIZ-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.49
Rot. Bonds8

About butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide

butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide (PubChem CID 21153641) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Namebutanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
PubChem CID21153641
Molecular FormulaC27H26Cl2N2O5
Molecular Weight529.42 g/mol
Exact Mass528.12
IUPAC Namebutanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
SMILESCCCC(=O)O.CN(C(=O)CNC(=O)c1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H18Cl2N2O3.C4H8O2/c1-27(21(28)14-26-23(30)15-7-3-2-4-8-15)20-12-11-16(24)13-18(20)22(29)17-9-5-6-10-19(17)25;1-2-3-4(5)6/h2-13H,14H2,1H3,(H,26,30);2-3H2,1H3,(H,5,6)
InChIKeyHXFABXZTNNZHIZ-UHFFFAOYSA-N
XLogP5.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
CID 3058805
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(cyclopentylamino)-N-methylacetamide;hydrochloride
CID 3058807
3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 60988640
[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
CID 3080496
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-pyrazin-2-ylacetamide
CID 70503262
N-[2-(N-methylanilino)-2-oxoethyl]benzamide
CID 12674158
N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane
CID 142005682
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
N-(2-amino-2-oxoethyl)-2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-3-phenylpropanamide
CID 24838460
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 134063159
N-(2-chlorophenyl)-N-methylbutanamide
CID 12936039
N-[2-[butyl(methyl)amino]-2-oxoethyl]-3-chlorobenzamide
CID 78800713

Frequently Asked Questions

What is the IUPAC name of butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide?
The IUPAC name of butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide (CID 21153641) is butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide.
What is the SMILES notation for butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide?
The canonical SMILES for butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide is CCCC(=O)O.CN(C(=O)CNC(=O)c1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide?
The InChIKey is HXFABXZTNNZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3.C4H8O2/c1-27(21(28)14-26-23(30)15-7-3-2-4-8-15)20-12-11-16(24)13-18(20)22(29)17-9-5-6-10-19(17)25;1-2-3-4(5)6/h2-13H,14H2,1H3,(H,26,30);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide?
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide has a molecular weight of 529.42 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 21153641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).