[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium

C19H21ClN3O2+ — CID 90160960

IUPAC[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](C)=O)cc3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN3O2/c1-14-3-4-15(13-18(14)20)19(24)23-11-9-22(10-12-23)17-7-5-16(6-8-17)21(2)25/h3-8,13H,9-12H2,1-2H3/q+1
InChIKeySQSIDAFIKOMOIN-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.65
Rot. Bonds3

About [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium

[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium (PubChem CID 90160960) has the molecular formula C19H21ClN3O2+ and a molecular weight of 358.85 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
PubChem CID90160960
Molecular FormulaC19H21ClN3O2+
Molecular Weight358.85 g/mol
Exact Mass358.13
IUPAC Name[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](C)=O)cc3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN3O2/c1-14-3-4-15(13-18(14)20)19(24)23-11-9-22(10-12-23)17-7-5-16(6-8-17)21(2)25/h3-8,13H,9-12H2,1-2H3/q+1
InChIKeySQSIDAFIKOMOIN-UHFFFAOYSA-N
XLogP3.65
TPSA43.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
CID 113076847
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium?
The IUPAC name of [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium (CID 90160960) is [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium?
The canonical SMILES for [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium is Cc1ccc(C(=O)N2CCN(c3ccc([N+](C)=O)cc3)CC2)cc1Cl.
What is the InChIKey of [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium?
The InChIKey is SQSIDAFIKOMOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN3O2/c1-14-3-4-15(13-18(14)20)19(24)23-11-9-22(10-12-23)17-7-5-16(6-8-17)21(2)25/h3-8,13H,9-12H2,1-2H3/q+1.
What are the key properties of [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium?
[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium has a molecular weight of 358.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 90160960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).