2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H27BrN2O4 — CID 26007101

IUPAC2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(CCNC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)cc1OC
InChIInChI=1S/C22H27BrN2O4/c1-14(2)20(25-21(26)16-7-5-6-8-17(16)23)22(27)24-12-11-15-9-10-18(28-3)19(13-15)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,24,27)(H,25,26)/t20-/m1/s1
InChIKeyPEUCIEJFWOCBKD-HXUWFJFHSA-N
MW463.37 g/mol
LogP3.58
Rot. Bonds9

About 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 26007101) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID26007101
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Name2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(CCNC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)cc1OC
InChIInChI=1S/C22H27BrN2O4/c1-14(2)20(25-21(26)16-7-5-6-8-17(16)23)22(27)24-12-11-15-9-10-18(28-3)19(13-15)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,24,27)(H,25,26)/t20-/m1/s1
InChIKeyPEUCIEJFWOCBKD-HXUWFJFHSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
2-bromo-N-[(2R)-1-[(6-methoxynaphthalen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41255746
2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
CID 108539137
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 26007101) is 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(CCNC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)cc1OC.
What is the InChIKey of 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PEUCIEJFWOCBKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-14(2)20(25-21(26)16-7-5-6-8-17(16)23)22(27)24-12-11-15-9-10-18(28-3)19(13-15)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,24,27)(H,25,26)/t20-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 463.37 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 26007101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).