1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide

C23H28N4O5 — CID 35793790

IUPAC1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H](O)COCc2ccccc2)CC1
InChIInChI=1S/C23H28N4O5/c28-22(17-32-16-19-4-2-1-3-5-19)15-26-12-10-20(11-13-26)23(29)25-24-14-18-6-8-21(9-7-18)27(30)31/h1-9,14,20,22,28H,10-13,15-17H2,(H,25,29)/b24-14+/t22-/m1/s1
InChIKeyBKUFLSGDQZEVAA-SGCYSOCQSA-N
MW440.50 g/mol
LogP2.33
Rot. Bonds10

About 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide

1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 35793790) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID35793790
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H](O)COCc2ccccc2)CC1
InChIInChI=1S/C23H28N4O5/c28-22(17-32-16-19-4-2-1-3-5-19)15-26-12-10-20(11-13-26)23(29)25-24-14-18-6-8-21(9-7-18)27(30)31/h1-9,14,20,22,28H,10-13,15-17H2,(H,25,29)/b24-14+/t22-/m1/s1
InChIKeyBKUFLSGDQZEVAA-SGCYSOCQSA-N
XLogP2.33
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 1273677
N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314
1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 60768507
1-(4-nitrophenyl)-N-[(1R)-1-phenyl-2-phenylmethoxyethyl]methanimine
CID 135078094
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide (CID 35793790) is 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H](O)COCc2ccccc2)CC1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is BKUFLSGDQZEVAA-SGCYSOCQSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-22(17-32-16-19-4-2-1-3-5-19)15-26-12-10-20(11-13-26)23(29)25-24-14-18-6-8-21(9-7-18)27(30)31/h1-9,14,20,22,28H,10-13,15-17H2,(H,25,29)/b24-14+/t22-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 35793790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).