N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide

C22H28N4O4 — CID 3581479

IUPACN-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C22H28N4O4/c1-16-4-3-5-17(2)20(16)23-22(28)21(18-6-8-19(9-7-18)26(29)30)25-12-10-24(11-13-25)14-15-27/h3-9,21,27H,10-15H2,1-2H3,(H,23,28)
InChIKeyCWAZCFZARFPIRI-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.50
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide

N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 3581479) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide
PubChem CID3581479
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C22H28N4O4/c1-16-4-3-5-17(2)20(16)23-22(28)21(18-6-8-19(9-7-18)26(29)30)25-12-10-24(11-13-25)14-15-27/h3-9,21,27H,10-15H2,1-2H3,(H,23,28)
InChIKeyCWAZCFZARFPIRI-UHFFFAOYSA-N
XLogP2.50
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.50
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

(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162
(2S)-2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 7279324
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 42913625
(2S)-N-(2-methylphenyl)-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 7317186
4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
CID 101404714
N-(2,6-diethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 110884148
N-(2,6-dimethylphenyl)-2-[4-[2-(4-nitrophenyl)acetyl]piperazin-1-yl]acetamide
CID 9021521
(2S)-N-(4-methoxyphenyl)-2-morpholin-4-yl-2-(4-nitrophenyl)acetamide
CID 7279087
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 30102769
(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide
CID 6999320
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide (CID 3581479) is N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide is Cc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is CWAZCFZARFPIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-4-3-5-17(2)20(16)23-22(28)21(18-6-8-19(9-7-18)26(29)30)25-12-10-24(11-13-25)14-15-27/h3-9,21,27H,10-15H2,1-2H3,(H,23,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide?
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3581479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).