4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide

C24H31N3O4 — CID 46371247

IUPAC4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H31N3O4/c1-2-31-16-6-13-25-24(28)21-9-10-22(23(18-21)27(29)30)26-14-11-20(12-15-26)17-19-7-4-3-5-8-19/h3-5,7-10,18,20H,2,6,11-17H2,1H3,(H,25,28)
InChIKeyYVTPTBUMUYCTEG-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.21
Rot. Bonds10

About 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide

4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide (PubChem CID 46371247) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
PubChem CID46371247
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H31N3O4/c1-2-31-16-6-13-25-24(28)21-9-10-22(23(18-21)27(29)30)26-14-11-20(12-15-26)17-19-7-4-3-5-8-19/h3-5,7-10,18,20H,2,6,11-17H2,1H3,(H,25,28)
InChIKeyYVTPTBUMUYCTEG-UHFFFAOYSA-N
XLogP4.21
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 3371890
2-(4-benzylpiperidin-1-yl)-5-(dimethylcarbamoylamino)-N-(3-ethoxypropyl)benzamide
CID 4297190
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide (CID 46371247) is 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide is CCOCCCNC(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide?
The InChIKey is YVTPTBUMUYCTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-31-16-6-13-25-24(28)21-9-10-22(23(18-21)27(29)30)26-14-11-20(12-15-26)17-19-7-4-3-5-8-19/h3-5,7-10,18,20H,2,6,11-17H2,1H3,(H,25,28).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide?
4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide has a molecular weight of 425.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 46371247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).