(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide

C20H25BrN3O+ — CID 9250247

IUPAC(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C20H24BrN3O/c1-15-8-9-19(18(21)14-15)22-20(25)16(2)23-10-12-24(13-11-23)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyNUMRMQCVVABLDR-INIZCTEOSA-O
MW403.34 g/mol
LogP2.49
Rot. Bonds4

About (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9250247) has the molecular formula C20H25BrN3O+ and a molecular weight of 403.34 g/mol. Its IUPAC name is (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
PubChem CID9250247
Molecular FormulaC20H25BrN3O+
Molecular Weight403.34 g/mol
Exact Mass402.12
IUPAC Name(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C20H24BrN3O/c1-15-8-9-19(18(21)14-15)22-20(25)16(2)23-10-12-24(13-11-23)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyNUMRMQCVVABLDR-INIZCTEOSA-O
XLogP2.49
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444070
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2R)-N-(2-bromo-4-methylphenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249116
N-(2-bromo-4-methylphenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]propanamide
CID 60500734
N-(2-bromo-4-methylphenyl)-2,2-diphenylacetamide
CID 1001609
(2R)-N-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250150
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992513
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide (CID 9250247) is (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide is Cc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3)CC2)c(Br)c1.
What is the InChIKey of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is NUMRMQCVVABLDR-INIZCTEOSA-O. The full InChI is InChI=1S/C20H24BrN3O/c1-15-8-9-19(18(21)14-15)22-20(25)16(2)23-10-12-24(13-11-23)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 403.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9250247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).