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

C20H23N3O3 — CID 17102844

IUPAC2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCC3C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-14-6-3-4-13-22(14)17-11-9-16(10-12-17)21-20(24)18-7-5-8-19(15(18)2)23(25)26/h5,7-12,14H,3-4,6,13H2,1-2H3,(H,21,24)
InChIKeyDUXLAWIJXVDJDZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.53
Rot. Bonds4

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

2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 17102844) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID17102844
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCC3C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-14-6-3-4-13-22(14)17-11-9-16(10-12-17)21-20(24)18-7-5-8-19(15(18)2)23(25)26/h5,7-12,14H,3-4,6,13H2,1-2H3,(H,21,24)
InChIKeyDUXLAWIJXVDJDZ-UHFFFAOYSA-N
XLogP4.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.53
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

2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
CID 40922070
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196166
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1421551
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 17311394
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
2-chloro-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]pyridine-3-carboxamide
CID 40922123
N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17110266
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide (CID 17102844) is 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(N3CCCCC3C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is DUXLAWIJXVDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-6-3-4-13-22(14)17-11-9-16(10-12-17)21-20(24)18-7-5-8-19(15(18)2)23(25)26/h5,7-12,14H,3-4,6,13H2,1-2H3,(H,21,24).
What are the key properties of 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 353.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 17102844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).