[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium

C19H29ClN3O2+ — CID 7132416

IUPAC[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium
SMILESCC(C)C[NH2+]CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C)C1
InChIInChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyYBRZBFHTJAGLOZ-HNNXBMFYSA-O
MW366.91 g/mol
LogP1.62
Rot. Bonds6

About [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium

[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium (PubChem CID 7132416) has the molecular formula C19H29ClN3O2+ and a molecular weight of 366.91 g/mol. Its IUPAC name is [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium
PubChem CID7132416
Molecular FormulaC19H29ClN3O2+
Molecular Weight366.91 g/mol
Exact Mass366.19
IUPAC Name[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium
SMILESCC(C)C[NH2+]CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C)C1
InChIInChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyYBRZBFHTJAGLOZ-HNNXBMFYSA-O
XLogP1.62
TPSA57.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 7132415
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 3885725
[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone
CID 176809510
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008150
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4267232
(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 100627126
4-chloro-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]benzamide
CID 38027747
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42742745

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium?
The IUPAC name of [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium (CID 7132416) is [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium.
What is the SMILES notation for [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium?
The canonical SMILES for [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium is CC(C)C[NH2+]CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C)C1.
What is the InChIKey of [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium?
The InChIKey is YBRZBFHTJAGLOZ-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium?
[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium has a molecular weight of 366.91 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium is sourced from PubChem (CID 7132416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).