N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide

C21H26N4O3 — CID 9347535

IUPACN-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H26N4O3/c1-17(18-6-4-3-5-7-18)22(2)21(26)16-23-12-14-24(15-13-23)19-8-10-20(11-9-19)25(27)28/h3-11,17H,12-16H2,1-2H3/t17-/m1/s1
InChIKeyVOAHZOMRTHASIP-QGZVFWFLSA-N
MW382.46 g/mol
LogP2.94
Rot. Bonds6

About N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide

N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 9347535) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID9347535
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H26N4O3/c1-17(18-6-4-3-5-7-18)22(2)21(26)16-23-12-14-24(15-13-23)19-8-10-20(11-9-19)25(27)28/h3-11,17H,12-16H2,1-2H3/t17-/m1/s1
InChIKeyVOAHZOMRTHASIP-QGZVFWFLSA-N
XLogP2.94
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347790
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9348034
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
N-[(4-chlorophenyl)methyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590755
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 25408858
N-(1-naphthalen-2-ylethyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 46801213
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590785
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 9347535) is N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@H](c1ccccc1)N(C)C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is VOAHZOMRTHASIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-17(18-6-4-3-5-7-18)22(2)21(26)16-23-12-14-24(15-13-23)19-8-10-20(11-9-19)25(27)28/h3-11,17H,12-16H2,1-2H3/t17-/m1/s1.
What are the key properties of N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 9347535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).