N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide

C20H22BrN5O4 — CID 46614305

IUPACN-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C20H22BrN5O4/c21-17-3-1-2-4-18(17)23-19(27)13-22-20(28)14-24-9-11-25(12-10-24)15-5-7-16(8-6-15)26(29)30/h1-8H,9-14H2,(H,22,28)(H,23,27)
InChIKeyRZHOIBHLCWLEAI-UHFFFAOYSA-N
MW476.33 g/mol
LogP2.23
Rot. Bonds7

About N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide

N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide (PubChem CID 46614305) has the molecular formula C20H22BrN5O4 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide
PubChem CID46614305
Molecular FormulaC20H22BrN5O4
Molecular Weight476.33 g/mol
Exact Mass475.09
IUPAC NameN-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C20H22BrN5O4/c21-17-3-1-2-4-18(17)23-19(27)13-22-20(28)14-24-9-11-25(12-10-24)15-5-7-16(8-6-15)26(29)30/h1-8H,9-14H2,(H,22,28)(H,23,27)
InChIKeyRZHOIBHLCWLEAI-UHFFFAOYSA-N
XLogP2.23
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 5038934
N-(2-bromophenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]acetamide
CID 26570245
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 27173357
N-(2-bromophenyl)-2-(4-nitroanilino)acetamide
CID 4780880
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 25408858
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
N-(2-bromophenyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109010455

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide (CID 46614305) is N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide is O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide?
The InChIKey is RZHOIBHLCWLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O4/c21-17-3-1-2-4-18(17)23-19(27)13-22-20(28)14-24-9-11-25(12-10-24)15-5-7-16(8-6-15)26(29)30/h1-8H,9-14H2,(H,22,28)(H,23,27).
What are the key properties of N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide?
N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide has a molecular weight of 476.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 46614305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).