bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)

C40H46Cl6N4O4 — CID 173369864

IUPACbis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)
SMILESCC(C)N(C(=O)CCl)c1ccccc1.CC(C)N(C(=O)CCl)c1ccccc1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C11H14ClNO.2C9H9Cl2NO/c2*1-9(2)13(11(14)8-12)10-6-4-3-5-7-10;2*1-2-9(13)12-6-3-4-7(10)8(11)5-6/h2*3-7,9H,8H2,1-2H3;2*3-5H,2H2,1H3,(H,12,13)
InChIKeyDCTODKOCIQUING-UHFFFAOYSA-N
MW859.55 g/mol
LogP12.02
Rot. Bonds10

About bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)

bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide) (PubChem CID 173369864) has the molecular formula C40H46Cl6N4O4 and a molecular weight of 859.55 g/mol. Its IUPAC name is bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide).

Molecular Properties

Compound Namebis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)
PubChem CID173369864
Molecular FormulaC40H46Cl6N4O4
Molecular Weight859.55 g/mol
Exact Mass856.17
IUPAC Namebis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)
SMILESCC(C)N(C(=O)CCl)c1ccccc1.CC(C)N(C(=O)CCl)c1ccccc1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C11H14ClNO.2C9H9Cl2NO/c2*1-9(2)13(11(14)8-12)10-6-4-3-5-7-10;2*1-2-9(13)12-6-3-4-7(10)8(11)5-6/h2*3-7,9H,8H2,1-2H3;2*3-5H,2H2,1H3,(H,12,13)
InChIKeyDCTODKOCIQUING-UHFFFAOYSA-N
XLogP12.02
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.55
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)
CID 173369205
N-[4-methyl-3-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]propanamide
CID 55894113
N-(3,4-dichlorophenyl)-2-(N-ethylanilino)acetamide
CID 54808800
N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutan-2-yl]benzamide
CID 55379421
N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
2-chloro-N-(4-chlorophenyl)-N-propan-2-ylacetamide;toluene
CID 175422167
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)?
The IUPAC name of bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide) (CID 173369864) is bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide).
What is the SMILES notation for bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)?
The canonical SMILES for bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide) is CC(C)N(C(=O)CCl)c1ccccc1.CC(C)N(C(=O)CCl)c1ccccc1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)?
The InChIKey is DCTODKOCIQUING-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14ClNO.2C9H9Cl2NO/c2*1-9(2)13(11(14)8-12)10-6-4-3-5-7-10;2*1-2-9(13)12-6-3-4-7(10)8(11)5-6/h2*3-7,9H,8H2,1-2H3;2*3-5H,2H2,1H3,(H,12,13).
What are the key properties of bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)?
bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide) has a molecular weight of 859.55 g/mol, XLogP of 12.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide) is sourced from PubChem (CID 173369864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).