2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C20H28ClN4O4+ — CID 9246963

IUPAC2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C20H27ClN4O4/c1-14-9-15(2)12-24(11-14)19(26)13-22-5-7-23(8-6-22)20(27)17-4-3-16(25(28)29)10-18(17)21/h3-4,10,14-15H,5-9,11-13H2,1-2H3/p+1/t14-,15-/m1/s1
InChIKeyAAWQFLZRYZCNPO-HUUCEWRRSA-O
MW423.92 g/mol
LogP1.09
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 9246963) has the molecular formula C20H28ClN4O4+ and a molecular weight of 423.92 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID9246963
Molecular FormulaC20H28ClN4O4+
Molecular Weight423.92 g/mol
Exact Mass423.18
IUPAC Name2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C20H27ClN4O4/c1-14-9-15(2)12-24(11-14)19(26)13-22-5-7-23(8-6-22)20(27)17-4-3-16(25(28)29)10-18(17)21/h3-4,10,14-15H,5-9,11-13H2,1-2H3/p+1/t14-,15-/m1/s1
InChIKeyAAWQFLZRYZCNPO-HUUCEWRRSA-O
XLogP1.09
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
CID 9240704
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone
CID 9246951
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 9246963) is 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.
What is the InChIKey of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is AAWQFLZRYZCNPO-HUUCEWRRSA-O. The full InChI is InChI=1S/C20H27ClN4O4/c1-14-9-15(2)12-24(11-14)19(26)13-22-5-7-23(8-6-22)20(27)17-4-3-16(25(28)29)10-18(17)21/h3-4,10,14-15H,5-9,11-13H2,1-2H3/p+1/t14-,15-/m1/s1.
What are the key properties of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 423.92 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 9246963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).