4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide

C22H28BrN3O2 — CID 25471623

IUPAC4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCN(CC)[C@@H](CNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H28BrN3O2/c1-4-26(5-2)20(17-9-7-6-8-10-17)15-24-21(27)16(3)25-22(28)18-11-13-19(23)14-12-18/h6-14,16,20H,4-5,15H2,1-3H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1
InChIKeyWEZVASVLRIONIU-JXFKEZNVSA-N
MW446.39 g/mol
LogP3.77
Rot. Bonds9

About 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 25471623) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID25471623
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCN(CC)[C@@H](CNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H28BrN3O2/c1-4-26(5-2)20(17-9-7-6-8-10-17)15-24-21(27)16(3)25-22(28)18-11-13-19(23)14-12-18/h6-14,16,20H,4-5,15H2,1-3H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1
InChIKeyWEZVASVLRIONIU-JXFKEZNVSA-N
XLogP3.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
2-amino-N-[2-(diethylamino)-2-phenylethyl]-2-phenylacetamide
CID 119399166
4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide
CID 51947951
(2S)-2-amino-N-[2-(diethylamino)-2-phenylethyl]-3-methylbutanamide
CID 61148338
N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide
CID 107020130
4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
4-bromo-N-[2-(diethylamino)-2-phenylethyl]-2-fluorobenzamide
CID 18167188
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[2-(diethylamino)-2-phenylethyl]-4-(methylsulfanylmethyl)benzamide
CID 18167081
4-(acetamidomethyl)-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 18167149
2-[[2-(diethylamino)-2-phenylethyl]amino]-2-oxoacetic acid
CID 43444924
N-[(2R)-1-[[(2S)-2-(diethylamino)-2-(furan-2-yl)ethyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 94812595

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide (CID 25471623) is 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide is CCN(CC)[C@@H](CNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is WEZVASVLRIONIU-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-4-26(5-2)20(17-9-7-6-8-10-17)15-24-21(27)16(3)25-22(28)18-11-13-19(23)14-12-18/h6-14,16,20H,4-5,15H2,1-3H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 446.39 g/mol, XLogP of 3.77, 9 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-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 25471623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).