(3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide

C24H32BrClN2O — CID 165405301

IUPAC(3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide
SMILESCC(C)CC(CC(=O)NC[C@H](Cc1ccc(Br)cc1Cl)N(C)C)c1ccccc1
InChIInChI=1S/C24H32BrClN2O/c1-17(2)12-20(18-8-6-5-7-9-18)14-24(29)27-16-22(28(3)4)13-19-10-11-21(25)15-23(19)26/h5-11,15,17,20,22H,12-14,16H2,1-4H3,(H,27,29)/t20?,22-/m0/s1
InChIKeyTUNSHVSMOCJBTE-IAXKEJLGSA-N
MW479.89 g/mol
LogP5.91
Rot. Bonds10

About (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide

(3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide (PubChem CID 165405301) has the molecular formula C24H32BrClN2O and a molecular weight of 479.89 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide
PubChem CID165405301
Molecular FormulaC24H32BrClN2O
Molecular Weight479.89 g/mol
Exact Mass478.14
IUPAC Name(3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide
SMILESCC(C)CC(CC(=O)NC[C@H](Cc1ccc(Br)cc1Cl)N(C)C)c1ccccc1
InChIInChI=1S/C24H32BrClN2O/c1-17(2)12-20(18-8-6-5-7-9-18)14-24(29)27-16-22(28(3)4)13-19-10-11-21(25)15-23(19)26/h5-11,15,17,20,22H,12-14,16H2,1-4H3,(H,27,29)/t20?,22-/m0/s1
InChIKeyTUNSHVSMOCJBTE-IAXKEJLGSA-N
XLogP5.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 46893358
N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 57522132
3-(4-Bromo-2-chloro-benzyl)-cis-1-(4-fluoro-cyclohexyl)-pyrrolidin-2-one
CID 57878597
(S)-2-amino-N-((S)-1-((4-bromophenethyl)amino)-1-oxo-3-phenylpropan-2-yl)-N,3-dimethylbutanamide
CID 122201423
n1-(1-(4-Bromophenyl)-2-(t-butylamino)-2-oxoethyl)-n1-(2-chlorobenzyl)-n3-cyclohexyl-2,2-dimethylmalonamide
CID 154926622
n1-(1-(4-Bromophenyl)-2-(cyclohexylamino)-2-oxoethyl)-n3-(t-butyl)-n1-(2-chlorobenzyl)-2,2-dimethylmalonamide
CID 154926623
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 7948930
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 7948931
N-[1-(4-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 18082467
4-bromo-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-fluorobenzamide
CID 18204814
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55898540
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide?
The IUPAC name of (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide (CID 165405301) is (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide?
The canonical SMILES for (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide is CC(C)CC(CC(=O)NC[C@H](Cc1ccc(Br)cc1Cl)N(C)C)c1ccccc1.
What is the InChIKey of (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide?
The InChIKey is TUNSHVSMOCJBTE-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H32BrClN2O/c1-17(2)12-20(18-8-6-5-7-9-18)14-24(29)27-16-22(28(3)4)13-19-10-11-21(25)15-23(19)26/h5-11,15,17,20,22H,12-14,16H2,1-4H3,(H,27,29)/t20?,22-/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide?
(3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide has a molecular weight of 479.89 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(4-bromo-2-chlorophenyl)-2-(dimethylamino)propyl]-5-methyl-3-phenylhexanamide is sourced from PubChem (CID 165405301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).