4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide

C25H32N4O8 — CID 12821281

IUPAC4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C25H32N4O8/c1-15(30)26-19-13-21(34-2)18(12-20(19)29(32)33)25(31)27-17-6-8-28(9-7-17)14-16-10-22(35-3)24(37-5)23(11-16)36-4/h10-13,17H,6-9,14H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyBAICIQMKUITUFF-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.98
Rot. Bonds10

About 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide

4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 12821281) has the molecular formula C25H32N4O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
PubChem CID12821281
Molecular FormulaC25H32N4O8
Molecular Weight516.55 g/mol
Exact Mass516.22
IUPAC Name4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C25H32N4O8/c1-15(30)26-19-13-21(34-2)18(12-20(19)29(32)33)25(31)27-17-6-8-28(9-7-17)14-16-10-22(35-3)24(37-5)23(11-16)36-4/h10-13,17H,6-9,14H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyBAICIQMKUITUFF-UHFFFAOYSA-N
XLogP2.98
TPSA141.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide
CID 19828536
N-[4-methoxy-5-[(4-methylpiperidin-1-yl)methoxy]-2-nitrophenyl]acetamide
CID 67106627
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
CID 12796096
3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 55951861
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223
N-(1-benzylpiperidin-4-yl)-5-iodo-2,3-dimethoxybenzamide
CID 15167711
dimethyl 5-[[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 100571739
N-(1-benzylpiperidin-4-yl)-5-butyl-2,3-dimethoxybenzamide
CID 15167722
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(methylamino)benzamide
CID 58730731
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309
1-(3,5-dimethylphenyl)-3-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]thiourea
CID 100571463

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide (CID 12821281) is 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide is COc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is BAICIQMKUITUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O8/c1-15(30)26-19-13-21(34-2)18(12-20(19)29(32)33)25(31)27-17-6-8-28(9-7-17)14-16-10-22(35-3)24(37-5)23(11-16)36-4/h10-13,17H,6-9,14H2,1-5H3,(H,26,30)(H,27,31).
What are the key properties of 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide?
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 516.55 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 12821281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).