(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C19H21BrN2O — CID 2579914

IUPAC(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cccc(Br)c3)C[C@@H]2C)c1
InChIInChI=1S/C19H21BrN2O/c1-14-5-3-8-18(11-14)22-10-9-21(13-15(22)2)19(23)16-6-4-7-17(20)12-16/h3-8,11-12,15H,9-10,13H2,1-2H3/t15-/m0/s1
InChIKeyMRUWGZMUWMGDTK-HNNXBMFYSA-N
MW373.29 g/mol
LogP4.11
Rot. Bonds2

About (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 2579914) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID2579914
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cccc(Br)c3)C[C@@H]2C)c1
InChIInChI=1S/C19H21BrN2O/c1-14-5-3-8-18(11-14)22-10-9-21(13-15(22)2)19(23)16-6-4-7-17(20)12-16/h3-8,11-12,15H,9-10,13H2,1-2H3/t15-/m0/s1
InChIKeyMRUWGZMUWMGDTK-HNNXBMFYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846533
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954932
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091459
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53037672

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 2579914) is (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cccc(Br)c3)C[C@@H]2C)c1.
What is the InChIKey of (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is MRUWGZMUWMGDTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21BrN2O/c1-14-5-3-8-18(11-14)22-10-9-21(13-15(22)2)19(23)16-6-4-7-17(20)12-16/h3-8,11-12,15H,9-10,13H2,1-2H3/t15-/m0/s1.
What are the key properties of (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 373.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2579914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).