N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide

C30H40BrN3O3 — CID 154926601

IUPACN-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide
SMILESCC(C)(C)NC(=O)C(C)(C)C(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C30H40BrN3O3/c1-29(2,3)33-27(36)30(4,5)28(37)34(20-21-13-8-6-9-14-21)25(22-15-12-16-23(31)19-22)26(35)32-24-17-10-7-11-18-24/h6,8-9,12-16,19,24-25H,7,10-11,17-18,20H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyUHLYOYVIGVOWHW-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.91
Rot. Bonds8

About N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide

N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide (PubChem CID 154926601) has the molecular formula C30H40BrN3O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide
PubChem CID154926601
Molecular FormulaC30H40BrN3O3
Molecular Weight570.57 g/mol
Exact Mass569.23
IUPAC NameN-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide
SMILESCC(C)(C)NC(=O)C(C)(C)C(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C30H40BrN3O3/c1-29(2,3)33-27(36)30(4,5)28(37)34(20-21-13-8-6-9-14-21)25(22-15-12-16-23(31)19-22)26(35)32-24-17-10-7-11-18-24/h6,8-9,12-16,19,24-25H,7,10-11,17-18,20H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyUHLYOYVIGVOWHW-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-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
CID 154926643
[3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]phenyl]boronic acid
CID 102127298
(2S)-N-cyclohexyl-2-(dibenzylamino)-2-(4-methylphenyl)acetamide
CID 94233334
(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522212
[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid
CID 102220640
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 7145267
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
2-[acetyl(benzyl)amino]-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3216570
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630900
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide?
The IUPAC name of N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide (CID 154926601) is N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide is CC(C)(C)NC(=O)C(C)(C)C(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide?
The InChIKey is UHLYOYVIGVOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN3O3/c1-29(2,3)33-27(36)30(4,5)28(37)34(20-21-13-8-6-9-14-21)25(22-15-12-16-23(31)19-22)26(35)32-24-17-10-7-11-18-24/h6,8-9,12-16,19,24-25H,7,10-11,17-18,20H2,1-5H3,(H,32,35)(H,33,36).
What are the key properties of N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide?
N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-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-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 154926601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).