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

C27H29N3O4 — CID 46048214

IUPAC2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1ccccc1C(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C27H29N3O4/c1-20-10-12-22(13-11-20)29(27(31)25-8-3-4-9-26(25)34-2)23-14-16-28(17-15-23)19-21-6-5-7-24(18-21)30(32)33/h3-13,18,23H,14-17,19H2,1-2H3
InChIKeyFPIRKNJELGMVMG-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.22
Rot. Bonds7

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

2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 46048214) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
PubChem CID46048214
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1ccccc1C(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C27H29N3O4/c1-20-10-12-22(13-11-20)29(27(31)25-8-3-4-9-26(25)34-2)23-14-16-28(17-15-23)19-21-6-5-7-24(18-21)30(32)33/h3-13,18,23H,14-17,19H2,1-2H3
InChIKeyFPIRKNJELGMVMG-UHFFFAOYSA-N
XLogP5.22
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.22
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

4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 42853358
4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048142
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 42853363
N-(3,4-dimethoxyphenyl)-2-methoxy-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 42853326
N-(4-fluorophenyl)-2-methoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 46048053
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzamide
CID 46048230
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
2-methoxy-N-(4-methylphenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 46052006
N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide
CID 46048335
N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 42853460
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide (CID 46048214) is 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide is COc1ccccc1C(=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]benzamide?
The InChIKey is FPIRKNJELGMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-20-10-12-22(13-11-20)29(27(31)25-8-3-4-9-26(25)34-2)23-14-16-28(17-15-23)19-21-6-5-7-24(18-21)30(32)33/h3-13,18,23H,14-17,19H2,1-2H3.
What are the key properties of 2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 5.22, 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]benzamide is sourced from PubChem (CID 46048214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).