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

C20H23N3O3 — CID 21229734

IUPAC4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-14-9-11-22(12-10-14)18-7-5-17(6-8-18)21-20(24)16-4-3-15(2)19(13-16)23(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeyDIKMSNNUGJMRIP-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.39
Rot. Bonds4

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

4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 21229734) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID21229734
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-14-9-11-22(12-10-14)18-7-5-17(6-8-18)21-20(24)16-4-3-15(2)19(13-16)23(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeyDIKMSNNUGJMRIP-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17335378
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide (CID 21229734) is 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is DIKMSNNUGJMRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-9-11-22(12-10-14)18-7-5-17(6-8-18)21-20(24)16-4-3-15(2)19(13-16)23(25)26/h3-8,13-14H,9-12H2,1-2H3,(H,21,24).
What are the key properties of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide?
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 353.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 21229734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).