1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide

C14H19N3O4 — CID 43505870

IUPAC1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
SMILESCC(O)c1ccc(N2CCCC(C(N)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-9(18)10-4-5-12(13(7-10)17(20)21)16-6-2-3-11(8-16)14(15)19/h4-5,7,9,11,18H,2-3,6,8H2,1H3,(H2,15,19)
InChIKeyRNUYDHGKWQESRR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.35
Rot. Bonds4

About 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide

1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide (PubChem CID 43505870) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
PubChem CID43505870
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
SMILESCC(O)c1ccc(N2CCCC(C(N)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-9(18)10-4-5-12(13(7-10)17(20)21)16-6-2-3-11(8-16)14(15)19/h4-5,7,9,11,18H,2-3,6,8H2,1H3,(H2,15,19)
InChIKeyRNUYDHGKWQESRR-UHFFFAOYSA-N
XLogP1.35
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide
CID 114082228
1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 155962557

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide (CID 43505870) is 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide is CC(O)c1ccc(N2CCCC(C(N)=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide?
The InChIKey is RNUYDHGKWQESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(18)10-4-5-12(13(7-10)17(20)21)16-6-2-3-11(8-16)14(15)19/h4-5,7,9,11,18H,2-3,6,8H2,1H3,(H2,15,19).
What are the key properties of 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide?
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43505870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).