4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide

C24H32ClN3O4 — CID 66982939

IUPAC4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)NC[C@H](O)CO
InChIInChI=1S/C24H32ClN3O4/c1-17-13-21(5-6-22(17)24(31)27-15-20(30)16-29)32-12-2-3-18-8-10-28(11-9-18)23-7-4-19(25)14-26-23/h4-7,13-14,18,20,29-30H,2-3,8-12,15-16H2,1H3,(H,27,31)/t20-/m0/s1
InChIKeyYPQFDZHPQJVWTE-FQEVSTJZSA-N
MW461.99 g/mol
LogP3.20
Rot. Bonds10

About 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide

4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide (PubChem CID 66982939) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
PubChem CID66982939
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Name4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)NC[C@H](O)CO
InChIInChI=1S/C24H32ClN3O4/c1-17-13-21(5-6-22(17)24(31)27-15-20(30)16-29)32-12-2-3-18-8-10-28(11-9-18)23-7-4-19(25)14-26-23/h4-7,13-14,18,20,29-30H,2-3,8-12,15-16H2,1H3,(H,27,31)/t20-/m0/s1
InChIKeyYPQFDZHPQJVWTE-FQEVSTJZSA-N
XLogP3.20
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide?
The IUPAC name of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide (CID 66982939) is 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)NC[C@H](O)CO.
What is the InChIKey of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide?
The InChIKey is YPQFDZHPQJVWTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-17-13-21(5-6-22(17)24(31)27-15-20(30)16-29)32-12-2-3-18-8-10-28(11-9-18)23-7-4-19(25)14-26-23/h4-7,13-14,18,20,29-30H,2-3,8-12,15-16H2,1H3,(H,27,31)/t20-/m0/s1.
What are the key properties of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide?
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide has a molecular weight of 461.99 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide is sourced from PubChem (CID 66982939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).