N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide

C22H26ClN5O4 — CID 46809826

IUPACN-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26ClN5O4/c1-15-4-3-5-16(2)22(15)25-21(30)14-27-10-8-26(9-11-27)13-20(29)24-18-7-6-17(23)12-19(18)28(31)32/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyROGPVLBZTWFJBR-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.06
Rot. Bonds7

About N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide

N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 46809826) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID46809826
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26ClN5O4/c1-15-4-3-5-16(2)22(15)25-21(30)14-27-10-8-26(9-11-27)13-20(29)24-18-7-6-17(23)12-19(18)28(31)32/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyROGPVLBZTWFJBR-UHFFFAOYSA-N
XLogP3.06
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708
N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 55345435
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
N-(4-chloro-2-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567375
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 110019799
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide (CID 46809826) is N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is ROGPVLBZTWFJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-15-4-3-5-16(2)22(15)25-21(30)14-27-10-8-26(9-11-27)13-20(29)24-18-7-6-17(23)12-19(18)28(31)32/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 459.93 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46809826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).