1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride

C24H27ClN4O2 — CID 158132452

IUPAC1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride
SMILESNC(=O)C1CCN(c2ccccc2)CC1.NC(=O)c1cc[n+](-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C12H16N2O.C12H10N2O.ClH/c2*13-12(15)10-6-8-14(9-7-10)11-4-2-1-3-5-11;/h1-5,10H,6-9H2,(H2,13,15);1-9H,(H-,13,15);1H
InChIKeyKWORPFXVAJIMNX-UHFFFAOYSA-N
MW438.96 g/mol
LogP-0.55
Rot. Bonds4

About 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride

1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride (PubChem CID 158132452) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride.

Molecular Properties

Compound Name1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride
PubChem CID158132452
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride
SMILESNC(=O)C1CCN(c2ccccc2)CC1.NC(=O)c1cc[n+](-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C12H16N2O.C12H10N2O.ClH/c2*13-12(15)10-6-8-14(9-7-10)11-4-2-1-3-5-11;/h1-5,10H,6-9H2,(H2,13,15);1-9H,(H-,13,15);1H
InChIKeyKWORPFXVAJIMNX-UHFFFAOYSA-N
XLogP-0.55
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride?
The IUPAC name of 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride (CID 158132452) is 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride.
What is the SMILES notation for 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride?
The canonical SMILES for 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride is NC(=O)C1CCN(c2ccccc2)CC1.NC(=O)c1cc[n+](-c2ccccc2)cc1.[Cl-].
What is the InChIKey of 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride?
The InChIKey is KWORPFXVAJIMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C12H10N2O.ClH/c2*13-12(15)10-6-8-14(9-7-10)11-4-2-1-3-5-11;/h1-5,10H,6-9H2,(H2,13,15);1-9H,(H-,13,15);1H.
What are the key properties of 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride?
1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride has a molecular weight of 438.96 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpiperidine-4-carboxamide;1-phenylpyridin-1-ium-4-carboxamide;chloride is sourced from PubChem (CID 158132452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).