N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide

C20H23N3O3 — CID 2960327

IUPACN-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
SMILESCC1CCN(c2ccc(C(=O)N(C)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N3O3/c1-15-10-12-22(13-11-15)18-9-8-16(14-19(18)23(25)26)20(24)21(2)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPNGMYQCTSJOXLF-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.11
Rot. Bonds4

About N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide

N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide (PubChem CID 2960327) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide.

Molecular Properties

Compound NameN-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
PubChem CID2960327
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
SMILESCC1CCN(c2ccc(C(=O)N(C)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N3O3/c1-15-10-12-22(13-11-15)18-9-8-16(14-19(18)23(25)26)20(24)21(2)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPNGMYQCTSJOXLF-UHFFFAOYSA-N
XLogP4.11
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
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-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18204669
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide?
The IUPAC name of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide (CID 2960327) is N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide.
What is the SMILES notation for N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide?
The canonical SMILES for N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide is CC1CCN(c2ccc(C(=O)N(C)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide?
The InChIKey is PNGMYQCTSJOXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-10-12-22(13-11-15)18-9-8-16(14-19(18)23(25)26)20(24)21(2)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide?
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide has a molecular weight of 353.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide is sourced from PubChem (CID 2960327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).