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

C22H27N3O3 — CID 36543738

IUPAC3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3/c1-16-10-12-24(13-11-16)15-19-8-6-18(7-9-19)14-23-22(26)20-5-3-4-17(2)21(20)25(27)28/h3-9,16H,10-15H2,1-2H3,(H,23,26)
InChIKeyPSCRVQFFLKWRSU-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.07
Rot. Bonds6

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

3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 36543738) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID36543738
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3/c1-16-10-12-24(13-11-16)15-19-8-6-18(7-9-19)14-23-22(26)20-5-3-4-17(2)21(20)25(27)28/h3-9,16H,10-15H2,1-2H3,(H,23,26)
InChIKeyPSCRVQFFLKWRSU-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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

N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
CID 46428530
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46476891
2-iodo-3-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46483205
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 36527467
4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 46585013
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 75880230

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (CID 36543738) is 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is Cc1cccc(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is PSCRVQFFLKWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-10-12-24(13-11-16)15-19-8-6-18(7-9-19)14-23-22(26)20-5-3-4-17(2)21(20)25(27)28/h3-9,16H,10-15H2,1-2H3,(H,23,26).
What are the key properties of 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 36543738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).