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

C30H39BrClN3O3 — CID 154926622

IUPACN-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1Cl)C(=O)C(C)(C)C(=O)NC1CCCCC1
InChIInChI=1S/C30H39BrClN3O3/c1-29(2,3)34-26(36)25(20-15-17-22(31)18-16-20)35(19-21-11-9-10-14-24(21)32)28(38)30(4,5)27(37)33-23-12-7-6-8-13-23/h9-11,14-18,23,25H,6-8,12-13,19H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyRXLXOEBYLCVKBI-UHFFFAOYSA-N
MW605.02 g/mol
LogP6.56
Rot. Bonds8

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

N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide (PubChem CID 154926622) has the molecular formula C30H39BrClN3O3 and a molecular weight of 605.02 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide
PubChem CID154926622
Molecular FormulaC30H39BrClN3O3
Molecular Weight605.02 g/mol
Exact Mass603.19
IUPAC NameN-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1Cl)C(=O)C(C)(C)C(=O)NC1CCCCC1
InChIInChI=1S/C30H39BrClN3O3/c1-29(2,3)34-26(36)25(20-15-17-22(31)18-16-20)35(19-21-11-9-10-14-24(21)32)28(38)30(4,5)27(37)33-23-12-7-6-8-13-23/h9-11,14-18,23,25H,6-8,12-13,19H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyRXLXOEBYLCVKBI-UHFFFAOYSA-N
XLogP6.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 56.56
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-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 57522132
2-chloro-N-[3-[[1-(dimethylamino)cyclohexyl]methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 16288407
N-(1-{4-[(R)-2-(3-Amino-propionylamino)-3-(2,4-dichloro-phenyl)-propionyl]-piperazin-1-yl}-cyclohexylmethyl)-4-bromo-benzamide
CID 44397130
(E)-N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]but-2-enamide
CID 137632650
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
CID 90665965
(3R)-N-[(2S)-3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide
CID 165405301
4-bromo-N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910406
N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide
CID 127026973
(1r,4r)-N-benzyl-N-[1-(4-bromophenyl)-2-(tert.-butylamino)-2-oxoethyl]-4-isopropylcyclohexane-1-carboxamide
CID 132276678
n1-Benzyl-n1-(1-(4-bromophenyl)-2-(t-butylamino)-2-oxoethyl)-n3-cyclohexyl-2,2-dimethylmalonamide
CID 154926600
n1-Benzyl-n1-(1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl)-n3-(t-butyl)-2,2-dimethylmalonamide
CID 154926601
n1-(1-(4-Bromophenyl)-2-(cyclohexylamino)-2-oxoethyl)-n3-(t-butyl)-n1-(2-chlorobenzyl)-2,2-dimethylmalonamide
CID 154926623

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
The IUPAC name of N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide (CID 154926622) is N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide is CC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1Cl)C(=O)C(C)(C)C(=O)NC1CCCCC1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
The InChIKey is RXLXOEBYLCVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrClN3O3/c1-29(2,3)34-26(36)25(20-15-17-22(31)18-16-20)35(19-21-11-9-10-14-24(21)32)28(38)30(4,5)27(37)33-23-12-7-6-8-13-23/h9-11,14-18,23,25H,6-8,12-13,19H2,1-5H3,(H,33,37)(H,34,36).
What are the key properties of N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide?
N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide has a molecular weight of 605.02 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 154926622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).