2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide

C24H30ClN3O4 — CID 134427171

IUPAC2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(OCCCC2CCN(C(=O)C(O)c3ccccc3)CC2)nc1Cl
InChIInChI=1S/C24H30ClN3O4/c1-27(2)23(30)19-10-11-20(26-22(19)25)32-16-6-7-17-12-14-28(15-13-17)24(31)21(29)18-8-4-3-5-9-18/h3-5,8-11,17,21,29H,6-7,12-16H2,1-2H3
InChIKeySQGKJBDRWGXFSZ-UHFFFAOYSA-N
MW459.97 g/mol
LogP3.57
Rot. Bonds8

About 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 134427171) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide
PubChem CID134427171
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(OCCCC2CCN(C(=O)C(O)c3ccccc3)CC2)nc1Cl
InChIInChI=1S/C24H30ClN3O4/c1-27(2)23(30)19-10-11-20(26-22(19)25)32-16-6-7-17-12-14-28(15-13-17)24(31)21(29)18-8-4-3-5-9-18/h3-5,8-11,17,21,29H,6-7,12-16H2,1-2H3
InChIKeySQGKJBDRWGXFSZ-UHFFFAOYSA-N
XLogP3.57
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide (CID 134427171) is 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(OCCCC2CCN(C(=O)C(O)c3ccccc3)CC2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is SQGKJBDRWGXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-27(2)23(30)19-10-11-20(26-22(19)25)32-16-6-7-17-12-14-28(15-13-17)24(31)21(29)18-8-4-3-5-9-18/h3-5,8-11,17,21,29H,6-7,12-16H2,1-2H3.
What are the key properties of 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 459.97 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 134427171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).