N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide

C19H22N4O3 — CID 11002720

IUPACN-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-15(24)20-18-8-7-16(13-19(18)23(25)26)14-21-9-11-22(12-10-21)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,20,24)
InChIKeyRBYQBEFPADMATK-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds5

About N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide

N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide (PubChem CID 11002720) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
PubChem CID11002720
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-15(24)20-18-8-7-16(13-19(18)23(25)26)14-21-9-11-22(12-10-21)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,20,24)
InChIKeyRBYQBEFPADMATK-UHFFFAOYSA-N
XLogP2.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
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

1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 23908897
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
N-[2-[2-amino-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethyl]acetamide
CID 174432133
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16959731
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide (CID 11002720) is N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide?
The InChIKey is RBYQBEFPADMATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-15(24)20-18-8-7-16(13-19(18)23(25)26)14-21-9-11-22(12-10-21)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,20,24).
What are the key properties of N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide?
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 11002720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).