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

C20H23N3O3 — CID 40922070

IUPAC3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-14-13-16(6-11-19(14)23(25)26)20(24)21-17-7-9-18(10-8-17)22-12-4-3-5-15(22)2/h6-11,13,15H,3-5,12H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyGGIMLZAITVMUBR-HNNXBMFYSA-N
MW353.42 g/mol
LogP4.53
Rot. Bonds4

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

3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 40922070) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
PubChem CID40922070
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-14-13-16(6-11-19(14)23(25)26)20(24)21-17-7-9-18(10-8-17)22-12-4-3-5-15(22)2/h6-11,13,15H,3-5,12H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyGGIMLZAITVMUBR-HNNXBMFYSA-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

3,4-dimethyl-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 17102832
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]naphthalene-2-carboxamide
CID 40922093
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 26018303
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
CID 41071027

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide (CID 40922070) is 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide?
The InChIKey is GGIMLZAITVMUBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-13-16(6-11-19(14)23(25)26)20(24)21-17-7-9-18(10-8-17)22-12-4-3-5-15(22)2/h6-11,13,15H,3-5,12H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide?
3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-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 3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 40922070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).