N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C21H25N3O3 — CID 4842911

IUPACN-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H25N3O3/c1-14-9-11-23(12-10-14)19-8-7-17(13-20(19)24(26)27)21(25)22-18-6-4-5-15(2)16(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKeyCPFQXFPPHBCCEQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.70
Rot. Bonds4

About N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 4842911) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID4842911
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H25N3O3/c1-14-9-11-23(12-10-14)19-8-7-17(13-20(19)24(26)27)21(25)22-18-6-4-5-15(2)16(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKeyCPFQXFPPHBCCEQ-UHFFFAOYSA-N
XLogP4.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.70
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-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827621
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 52896657
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
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-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 4842911) is N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is Cc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is CPFQXFPPHBCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-9-11-23(12-10-14)19-8-7-17(13-20(19)24(26)27)21(25)22-18-6-4-5-15(2)16(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 367.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4842911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).