N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C22H27N3O3 — CID 5023929

IUPACN-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-4-17-7-5-6-16(3)21(17)23-22(26)18-8-9-19(20(14-18)25(27)28)24-12-10-15(2)11-13-24/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)
InChIKeyFTJKOILYTQBBPK-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.95
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 5023929) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID5023929
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-4-17-7-5-6-16(3)21(17)23-22(26)18-8-9-19(20(14-18)25(27)28)24-12-10-15(2)11-13-24/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)
InChIKeyFTJKOILYTQBBPK-UHFFFAOYSA-N
XLogP4.95
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
CID 17314099
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 717977
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 5023929) is N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CCc1cccc(C)c1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is FTJKOILYTQBBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-17-7-5-6-16(3)21(17)23-22(26)18-8-9-19(20(14-18)25(27)28)24-12-10-15(2)11-13-24/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26).
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 5023929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).