4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide

C26H27N3O4 — CID 46158972

IUPAC4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
SMILESCOc1ccc(C(=O)N(c2ccccc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H27N3O4/c1-33-24-13-11-20(12-14-24)26(30)28(22-8-3-2-4-9-22)23-15-17-27(18-16-23)19-21-7-5-6-10-25(21)29(31)32/h2-14,23H,15-19H2,1H3
InChIKeyCOXLCWXEOPAFDV-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.91
Rot. Bonds7

About 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide

4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide (PubChem CID 46158972) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
PubChem CID46158972
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
SMILESCOc1ccc(C(=O)N(c2ccccc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H27N3O4/c1-33-24-13-11-20(12-14-24)26(30)28(22-8-3-2-4-9-22)23-15-17-27(18-16-23)19-21-7-5-6-10-25(21)29(31)32/h2-14,23H,15-19H2,1H3
InChIKeyCOXLCWXEOPAFDV-UHFFFAOYSA-N
XLogP4.91
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.91
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

N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-phenylbenzamide
CID 46054270
N-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-4-methoxybenzamide
CID 46047973
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46047940
4-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46047925
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-phenylbenzamide
CID 46054236
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 42858229
N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 42856586
N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 46052039
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 46054532
N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46054282
N-(3,4-dimethoxyphenyl)-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 46054558

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide?
The IUPAC name of 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide (CID 46158972) is 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide?
The canonical SMILES for 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide is COc1ccc(C(=O)N(c2ccccc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide?
The InChIKey is COXLCWXEOPAFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-33-24-13-11-20(12-14-24)26(30)28(22-8-3-2-4-9-22)23-15-17-27(18-16-23)19-21-7-5-6-10-25(21)29(31)32/h2-14,23H,15-19H2,1H3.
What are the key properties of 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide?
4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 46158972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).