methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate

C21H23N3O5 — CID 11101370

IUPACmethyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCC(CNC(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-29-21(26)17-7-8-18(19(13-17)24(27)28)23-11-9-15(10-12-23)14-22-20(25)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)
InChIKeyCIMCHVBXQISSNH-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate

methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate (PubChem CID 11101370) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
PubChem CID11101370
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCC(CNC(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-29-21(26)17-7-8-18(19(13-17)24(27)28)23-11-9-15(10-12-23)14-22-20(25)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)
InChIKeyCIMCHVBXQISSNH-UHFFFAOYSA-N
XLogP3.03
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 46371247
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 55659275
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
CID 71145373
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate (CID 11101370) is methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCC(CNC(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate?
The InChIKey is CIMCHVBXQISSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-29-21(26)17-7-8-18(19(13-17)24(27)28)23-11-9-15(10-12-23)14-22-20(25)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,22,25).
What are the key properties of methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 11101370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).