N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide

C21H23ClN4O3 — CID 55345435

IUPACN-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23ClN4O3/c22-18-8-9-19(20(15-18)26(28)29)23-21(27)16-25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,23,27)/b7-4+
InChIKeyWECKTODDQZSUDP-QPJJXVBHSA-N
MW414.89 g/mol
LogP3.52
Rot. Bonds7

About N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide

N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide (PubChem CID 55345435) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
PubChem CID55345435
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23ClN4O3/c22-18-8-9-19(20(15-18)26(28)29)23-21(27)16-25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,23,27)/b7-4+
InChIKeyWECKTODDQZSUDP-QPJJXVBHSA-N
XLogP3.52
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-naphthalen-1-yl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8544886
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
N-(4-chloro-2-nitrophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591983
2-[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149102
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
N-benzyl-2-[4-[3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]acetamide
CID 126820137
N-[2-(difluoromethylsulfanyl)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8549272
N-(4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 6470321
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
N-(6-chloro-2-phenylpyrimidin-4-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 22353283

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide (CID 55345435) is N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?
The InChIKey is WECKTODDQZSUDP-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-18-8-9-19(20(15-18)26(28)29)23-21(27)16-25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,23,27)/b7-4+.
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide has a molecular weight of 414.89 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55345435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).