2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide

C22H27N3O4 — CID 42853363

IUPAC2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide
SMILESCOCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N3O4/c1-17-6-8-19(9-7-17)24(22(26)16-29-2)20-10-12-23(13-11-20)15-18-4-3-5-21(14-18)25(27)28/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKeyKGOVZZMBYYVSKT-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.55
Rot. Bonds7

About 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide

2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 42853363) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID42853363
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide
SMILESCOCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N3O4/c1-17-6-8-19(9-7-17)24(22(26)16-29-2)20-10-12-23(13-11-20)15-18-4-3-5-21(14-18)25(27)28/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKeyKGOVZZMBYYVSKT-UHFFFAOYSA-N
XLogP3.55
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

2-methoxy-N-(4-methylphenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 46052006
4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 42853358
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048214
4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048142
2-methoxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)acetamide
CID 42853361
N-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-methoxy-N-(4-methylphenyl)acetamide
CID 46054906
N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxy-N-(4-methylphenyl)acetamide
CID 46161787
N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide
CID 46048335
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
N-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-2-methoxyacetamide
CID 42858521
2-methoxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-(3-methylphenyl)acetamide
CID 46159081
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-2-methoxyacetamide
CID 46159013

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide (CID 42853363) is 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide is COCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is KGOVZZMBYYVSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17-6-8-19(9-7-17)24(22(26)16-29-2)20-10-12-23(13-11-20)15-18-4-3-5-21(14-18)25(27)28/h3-9,14,20H,10-13,15-16H2,1-2H3.
What are the key properties of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide?
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 42853363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).