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

C22H27N3O3 — CID 46476101

IUPAC4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccc(CN3CCCCC3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3/c1-16-6-11-20(13-21(16)25(27)28)22(26)23-14-18-7-9-19(10-8-18)15-24-12-4-3-5-17(24)2/h6-11,13,17H,3-5,12,14-15H2,1-2H3,(H,23,26)
InChIKeyYPSSWUTXNHFPKQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.21
Rot. Bonds6

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

4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (PubChem CID 46476101) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
PubChem CID46476101
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccc(CN3CCCCC3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3/c1-16-6-11-20(13-21(16)25(27)28)22(26)23-14-18-7-9-19(10-8-18)15-24-12-4-3-5-17(24)2/h6-11,13,17H,3-5,12,14-15H2,1-2H3,(H,23,26)
InChIKeyYPSSWUTXNHFPKQ-UHFFFAOYSA-N
XLogP4.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.21
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-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 75880230
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 46475812
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
1-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86990673
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
N-(4-methyl-3-nitrophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801133
N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide
CID 42961889

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (CID 46476101) is 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is Cc1ccc(C(=O)NCc2ccc(CN3CCCCC3C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is YPSSWUTXNHFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-6-11-20(13-21(16)25(27)28)22(26)23-14-18-7-9-19(10-8-18)15-24-12-4-3-5-17(24)2/h6-11,13,17H,3-5,12,14-15H2,1-2H3,(H,23,26).
What are the key properties of 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 46476101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).