N,N'-bis(2-bromo-4-methylphenyl)butanediamide

C18H18Br2N2O2 — CID 1039655

IUPACN,N'-bis(2-bromo-4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2Br)c(Br)c1
InChIInChI=1S/C18H18Br2N2O2/c1-11-3-5-15(13(19)9-11)21-17(23)7-8-18(24)22-16-6-4-12(2)10-14(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBRXGVKXKOOXSQD-UHFFFAOYSA-N
MW454.16 g/mol
LogP5.19
Rot. Bonds5

About N,N'-bis(2-bromo-4-methylphenyl)butanediamide

N,N'-bis(2-bromo-4-methylphenyl)butanediamide (PubChem CID 1039655) has the molecular formula C18H18Br2N2O2 and a molecular weight of 454.16 g/mol. Its IUPAC name is N,N'-bis(2-bromo-4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(2-bromo-4-methylphenyl)butanediamide
PubChem CID1039655
Molecular FormulaC18H18Br2N2O2
Molecular Weight454.16 g/mol
Exact Mass451.97
IUPAC NameN,N'-bis(2-bromo-4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2Br)c(Br)c1
InChIInChI=1S/C18H18Br2N2O2/c1-11-3-5-15(13(19)9-11)21-17(23)7-8-18(24)22-16-6-4-12(2)10-14(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBRXGVKXKOOXSQD-UHFFFAOYSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.16
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
N-(2-bromo-4-methylphenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 9451669
N-(2-bromo-4-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 17395169
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
CID 108940742
N-(2-bromo-4-methylphenyl)-3-(2,5-difluorophenyl)propanamide
CID 60564533
3-(4-acetylanilino)-N-(2-bromo-4-methylphenyl)propanamide
CID 109041057
N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 4646070
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662
N-(2-bromo-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914907
2-(4-bromo-2-methylanilino)-N-(2-bromo-4-methylphenyl)acetamide
CID 9106742

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-bromo-4-methylphenyl)butanediamide?
The IUPAC name of N,N'-bis(2-bromo-4-methylphenyl)butanediamide (CID 1039655) is N,N'-bis(2-bromo-4-methylphenyl)butanediamide.
What is the SMILES notation for N,N'-bis(2-bromo-4-methylphenyl)butanediamide?
The canonical SMILES for N,N'-bis(2-bromo-4-methylphenyl)butanediamide is Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2Br)c(Br)c1.
What is the InChIKey of N,N'-bis(2-bromo-4-methylphenyl)butanediamide?
The InChIKey is BRXGVKXKOOXSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O2/c1-11-3-5-15(13(19)9-11)21-17(23)7-8-18(24)22-16-6-4-12(2)10-14(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N,N'-bis(2-bromo-4-methylphenyl)butanediamide?
N,N'-bis(2-bromo-4-methylphenyl)butanediamide has a molecular weight of 454.16 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-bromo-4-methylphenyl)butanediamide is sourced from PubChem (CID 1039655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).