4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide

C19H22BrCl2N3O — CID 86616408

IUPAC4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide
SMILESC[N+]1(Cc2ccccc2)CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1.[Br-]
InChIInChI=1S/C19H21Cl2N3O.BrH/c1-24(14-15-5-3-2-4-6-15)9-7-23(8-10-24)19(25)22-18-12-16(20)11-17(21)13-18;/h2-6,11-13H,7-10,14H2,1H3;1H
InChIKeySWLCPHSMJYRJFC-UHFFFAOYSA-N
MW459.22 g/mol
LogP1.49
Rot. Bonds3

About 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide

4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide (PubChem CID 86616408) has the molecular formula C19H22BrCl2N3O and a molecular weight of 459.22 g/mol. Its IUPAC name is 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide.

Molecular Properties

Compound Name4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide
PubChem CID86616408
Molecular FormulaC19H22BrCl2N3O
Molecular Weight459.22 g/mol
Exact Mass457.03
IUPAC Name4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide
SMILESC[N+]1(Cc2ccccc2)CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1.[Br-]
InChIInChI=1S/C19H21Cl2N3O.BrH/c1-24(14-15-5-3-2-4-6-15)9-7-23(8-10-24)19(25)22-18-12-16(20)11-17(21)13-18;/h2-6,11-13H,7-10,14H2,1H3;1H
InChIKeySWLCPHSMJYRJFC-UHFFFAOYSA-N
XLogP1.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 17184931
N-(3,5-dichlorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 113223015
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide
CID 68935546
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
3-amino-N-(3,5-dichlorophenyl)azetidine-1-carboxamide
CID 107654152
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
(3S)-3-amino-N-(3,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 107654257
N-(3-chloro-5-fluorophenyl)azepane-1-carboxamide
CID 103774779
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide?
The IUPAC name of 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide (CID 86616408) is 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide.
What is the SMILES notation for 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide?
The canonical SMILES for 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide is C[N+]1(Cc2ccccc2)CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1.[Br-].
What is the InChIKey of 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide?
The InChIKey is SWLCPHSMJYRJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.BrH/c1-24(14-15-5-3-2-4-6-15)9-7-23(8-10-24)19(25)22-18-12-16(20)11-17(21)13-18;/h2-6,11-13H,7-10,14H2,1H3;1H.
What are the key properties of 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide?
4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide has a molecular weight of 459.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide is sourced from PubChem (CID 86616408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).