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

C22H27N3O3 — CID 7900264

IUPACN-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-4-17-9-5-8-16(3)21(17)23-22(26)18-10-11-19(20(13-18)25(27)28)24-12-6-7-15(2)14-24/h5,8-11,13,15H,4,6-7,12,14H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyPCRGXNFFSXGFSP-OAHLLOKOSA-N
MW381.48 g/mol
LogP4.95
Rot. Bonds5

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

N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7900264) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7900264
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-4-17-9-5-8-16(3)21(17)23-22(26)18-10-11-19(20(13-18)25(27)28)24-12-6-7-15(2)14-24/h5,8-11,13,15H,4,6-7,12,14H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyPCRGXNFFSXGFSP-OAHLLOKOSA-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'}

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Related Compounds

N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7900264) is N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide is CCc1cccc(C)c1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is PCRGXNFFSXGFSP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-17-9-5-8-16(3)21(17)23-22(26)18-10-11-19(20(13-18)25(27)28)24-12-6-7-15(2)14-24/h5,8-11,13,15H,4,6-7,12,14H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-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-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7900264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).