N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

C15H21N3O5 — CID 126834831

IUPACN-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(CO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-2-23-14-9-12(3-4-13(14)18(21)22)16-15(20)17-7-5-11(10-19)6-8-17/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,16,20)
InChIKeyHEDBUARUKBAJSH-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.23
Rot. Bonds5

About N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 126834831) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID126834831
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC NameN-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(CO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-2-23-14-9-12(3-4-13(14)18(21)22)16-15(20)17-7-5-11(10-19)6-8-17/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,16,20)
InChIKeyHEDBUARUKBAJSH-UHFFFAOYSA-N
XLogP2.23
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
CID 75376309
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367
3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 154771654
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
1-[(3-ethoxy-4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122079089
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide (CID 126834831) is N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide is CCOc1cc(NC(=O)N2CCC(CO)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is HEDBUARUKBAJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-2-23-14-9-12(3-4-13(14)18(21)22)16-15(20)17-7-5-11(10-19)6-8-17/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,16,20).
What are the key properties of N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide?
N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 126834831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).