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

C22H27N3O4 — CID 86955076

IUPACN-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(C2C(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CCCN2C)cc1
InChIInChI=1S/C22H27N3O4/c1-15-6-7-17(13-20(15)25(27)28)22(26)23-14-18-5-4-12-24(2)21(18)16-8-10-19(29-3)11-9-16/h6-11,13,18,21H,4-5,12,14H2,1-3H3,(H,23,26)
InChIKeyZMZNMVXUJIXSNM-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.72
Rot. Bonds6

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

N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 86955076) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
PubChem CID86955076
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(C2C(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CCCN2C)cc1
InChIInChI=1S/C22H27N3O4/c1-15-6-7-17(13-20(15)25(27)28)22(26)23-14-18-5-4-12-24(2)21(18)16-8-10-19(29-3)11-9-16/h6-11,13,18,21H,4-5,12,14H2,1-3H3,(H,23,26)
InChIKeyZMZNMVXUJIXSNM-UHFFFAOYSA-N
XLogP3.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylsulfanylpyridine-4-carboxamide
CID 86954874
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-pyridin-4-yloxybenzamide
CID 86954798
(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 86954977
4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
CID 86958515
N-[4-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methylamino]-4-oxobutyl]benzamide
CID 86954895
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86955067
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]pyrazole-3-carboxamide
CID 86954875
2-ethylsulfonyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
CID 86954891
2-(3-acetylphenoxy)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propanamide
CID 86954979
3-ethyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 86955022
4-acetyl-3-ethyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 86954989

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide (CID 86955076) is N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide is COc1ccc(C2C(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CCCN2C)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is ZMZNMVXUJIXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-6-7-17(13-20(15)25(27)28)22(26)23-14-18-5-4-12-24(2)21(18)16-8-10-19(29-3)11-9-16/h6-11,13,18,21H,4-5,12,14H2,1-3H3,(H,23,26).
What are the key properties of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 397.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 86955076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).