4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide

C22H21BrN2O3 — CID 41286103

IUPAC4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc2cc(CNC(=O)[C@H](C)NC(=O)c3ccc(Br)cc3)ccc2c1
InChIInChI=1S/C22H21BrN2O3/c1-14(25-22(27)16-5-8-19(23)9-6-16)21(26)24-13-15-3-4-18-12-20(28-2)10-7-17(18)11-15/h3-12,14H,13H2,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1
InChIKeyYKHUTQKURRBVFX-AWEZNQCLSA-N
MW441.33 g/mol
LogP4.05
Rot. Bonds6

About 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 41286103) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID41286103
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc2cc(CNC(=O)[C@H](C)NC(=O)c3ccc(Br)cc3)ccc2c1
InChIInChI=1S/C22H21BrN2O3/c1-14(25-22(27)16-5-8-19(23)9-6-16)21(26)24-13-15-3-4-18-12-20(28-2)10-7-17(18)11-15/h3-12,14H,13H2,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1
InChIKeyYKHUTQKURRBVFX-AWEZNQCLSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-[(6-methoxynaphthalen-2-yl)methylamino]-3-oxopropyl]benzamide
CID 41286081
4-[[2-[(6-methoxynaphthalen-2-yl)methyl]hydrazinyl]methyl]-N-propan-2-ylbenzamide
CID 175213138
N-[(6-methoxynaphthalen-2-yl)methyl]-2-methylbutanamide
CID 24622689
(2S)-2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide;hydrochloride
CID 119276428
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
4-(acetamidomethyl)-N-[(6-methoxynaphthalen-2-yl)methyl]benzamide
CID 17454314
N-[4-[(6-methoxynaphthalen-2-yl)methylamino]-4-oxobutan-2-yl]benzamide
CID 51317181
1-[(6-methoxynaphthalen-2-yl)methyl]-3-propan-2-ylurea
CID 24612075
2-bromo-N-[(2R)-1-[(6-methoxynaphthalen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41255746
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
6-bromo-N-[1-(ethylamino)-1-oxopropan-2-yl]naphthalene-2-carboxamide
CID 115283084
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide (CID 41286103) is 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide is COc1ccc2cc(CNC(=O)[C@H](C)NC(=O)c3ccc(Br)cc3)ccc2c1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is YKHUTQKURRBVFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-14(25-22(27)16-5-8-19(23)9-6-16)21(26)24-13-15-3-4-18-12-20(28-2)10-7-17(18)11-15/h3-12,14H,13H2,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 441.33 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[(6-methoxynaphthalen-2-yl)methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 41286103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).