2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide

C21H26N4O3 — CID 43067029

IUPAC2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
SMILESCc1cccc(N2CCN(CCNC(=O)c3cccc([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C21H26N4O3/c1-16-5-3-6-18(15-16)24-13-11-23(12-14-24)10-9-22-21(26)19-7-4-8-20(17(19)2)25(27)28/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyISKZIVYQAAGDJC-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.76
Rot. Bonds6

About 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide

2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide (PubChem CID 43067029) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
PubChem CID43067029
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
SMILESCc1cccc(N2CCN(CCNC(=O)c3cccc([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C21H26N4O3/c1-16-5-3-6-18(15-16)24-13-11-23(12-14-24)10-9-22-21(26)19-7-4-8-20(17(19)2)25(27)28/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyISKZIVYQAAGDJC-UHFFFAOYSA-N
XLogP2.76
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.76
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-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2,5-dimethyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]furan-3-carboxamide
CID 30900411
2,4-dichloro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885246
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide (CID 43067029) is 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide is Cc1cccc(N2CCN(CCNC(=O)c3cccc([N+](=O)[O-])c3C)CC2)c1.
What is the InChIKey of 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide?
The InChIKey is ISKZIVYQAAGDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-5-3-6-18(15-16)24-13-11-23(12-14-24)10-9-22-21(26)19-7-4-8-20(17(19)2)25(27)28/h3-8,15H,9-14H2,1-2H3,(H,22,26).
What are the key properties of 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide?
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide has a molecular weight of 382.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 43067029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).