N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide

C30H40BrN3O3 — CID 154926600

IUPACN-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)C(C)(C)C(=O)NC1CCCCC1
InChIInChI=1S/C30H40BrN3O3/c1-29(2,3)33-26(35)25(22-16-18-23(31)19-17-22)34(20-21-12-8-6-9-13-21)28(37)30(4,5)27(36)32-24-14-10-7-11-15-24/h6,8-9,12-13,16-19,24-25H,7,10-11,14-15,20H2,1-5H3,(H,32,36)(H,33,35)
InChIKeyGBRKKMYOACFTIZ-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.91
Rot. Bonds8

About N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide

N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide (PubChem CID 154926600) has the molecular formula C30H40BrN3O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide
PubChem CID154926600
Molecular FormulaC30H40BrN3O3
Molecular Weight570.57 g/mol
Exact Mass569.23
IUPAC NameN-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)C(C)(C)C(=O)NC1CCCCC1
InChIInChI=1S/C30H40BrN3O3/c1-29(2,3)33-26(35)25(22-16-18-23(31)19-17-22)34(20-21-12-8-6-9-13-21)28(37)30(4,5)27(36)32-24-14-10-7-11-15-24/h6,8-9,12-13,16-19,24-25H,7,10-11,14-15,20H2,1-5H3,(H,32,36)(H,33,35)
InChIKeyGBRKKMYOACFTIZ-UHFFFAOYSA-N
XLogP5.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1-Benzyl-piperidin-4-yl)-2-(3-bromo-phenyl)-acetamide
CID 10023073
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CID 7696510
N~1~-[2-(4-Benzylpiperazino)-2-oxoethyl]-4-bromobenzamide
CID 2420336
2-[(4-bromophenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 2649393
4-bromo-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]benzamide
CID 3591440
4-(4-bromophenyl)-N-[2-(dimethylamino)-2-phenylethyl]-4-oxobutanamide
CID 4587212
2-(4-bromophenyl)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 4587627
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883221
N-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)acetamide
CID 9208936
N-(1-Benzylpiperidin-4-yl)-2-(2-bromophenyl)acetamide
CID 10834075
4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 11717535
3-[(4-Bromophenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 16195914

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
The IUPAC name of N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide (CID 154926600) is N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide is CC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)C(C)(C)C(=O)NC1CCCCC1.
What is the InChIKey of N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
The InChIKey is GBRKKMYOACFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN3O3/c1-29(2,3)33-26(35)25(22-16-18-23(31)19-17-22)34(20-21-12-8-6-9-13-21)28(37)30(4,5)27(36)32-24-14-10-7-11-15-24/h6,8-9,12-13,16-19,24-25H,7,10-11,14-15,20H2,1-5H3,(H,32,36)(H,33,35).
What are the key properties of N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide has a molecular weight of 570.57 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N'-cyclohexyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 154926600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).