2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide

C27H36ClN3O3 — CID 166750670

IUPAC2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(O)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H36ClN3O3/c1-19(2)29-26(33)23-12-11-22(18-24(23)28)31-16-13-20(14-17-31)8-7-15-30(3)27(34)25(32)21-9-5-4-6-10-21/h4-6,9-12,18-20,25,32H,7-8,13-17H2,1-3H3,(H,29,33)
InChIKeyOIIHMHBPVYOVHW-UHFFFAOYSA-N
MW486.06 g/mol
LogP4.67
Rot. Bonds9

About 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide

2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 166750670) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide
PubChem CID166750670
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Name2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(O)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H36ClN3O3/c1-19(2)29-26(33)23-12-11-22(18-24(23)28)31-16-13-20(14-17-31)8-7-15-30(3)27(34)25(32)21-9-5-4-6-10-21/h4-6,9-12,18-20,25,32H,7-8,13-17H2,1-3H3,(H,29,33)
InChIKeyOIIHMHBPVYOVHW-UHFFFAOYSA-N
XLogP4.67
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide (CID 166750670) is 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(O)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is OIIHMHBPVYOVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c1-19(2)29-26(33)23-12-11-22(18-24(23)28)31-16-13-20(14-17-31)8-7-15-30(3)27(34)25(32)21-9-5-4-6-10-21/h4-6,9-12,18-20,25,32H,7-8,13-17H2,1-3H3,(H,29,33).
What are the key properties of 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?
2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 486.06 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 166750670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).