2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide

C22H26N4O4 — CID 1421551

IUPAC2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-15(2)22(28)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-21(27)19-5-4-6-20(16(19)3)26(29)30/h4-10,15H,11-14H2,1-3H3,(H,23,27)
InChIKeyKLQHRZNMLXQPSR-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.46
Rot. Bonds5

About 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide

2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 1421551) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
PubChem CID1421551
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-15(2)22(28)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-21(27)19-5-4-6-20(16(19)3)26(29)30/h4-10,15H,11-14H2,1-3H3,(H,23,27)
InChIKeyKLQHRZNMLXQPSR-UHFFFAOYSA-N
XLogP3.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196166
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055949
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (CID 1421551) is 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is KLQHRZNMLXQPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15(2)22(28)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-21(27)19-5-4-6-20(16(19)3)26(29)30/h4-10,15H,11-14H2,1-3H3,(H,23,27).
What are the key properties of 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1421551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).