3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide

C25H27ClN2O3 — CID 56675765

IUPAC3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC(C)OCCCNC(=O)c1cccc(C(O)(c2ccc(Cl)cc2)c2cccnc2)c1
InChIInChI=1S/C25H27ClN2O3/c1-18(2)31-15-5-14-28-24(29)19-6-3-7-21(16-19)25(30,22-8-4-13-27-17-22)20-9-11-23(26)12-10-20/h3-4,6-13,16-18,30H,5,14-15H2,1-2H3,(H,28,29)
InChIKeyXWBJCAQETNKAQU-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.56
Rot. Bonds9

About 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide

3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 56675765) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide
PubChem CID56675765
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC(C)OCCCNC(=O)c1cccc(C(O)(c2ccc(Cl)cc2)c2cccnc2)c1
InChIInChI=1S/C25H27ClN2O3/c1-18(2)31-15-5-14-28-24(29)19-6-3-7-21(16-19)25(30,22-8-4-13-27-17-22)20-9-11-23(26)12-10-20/h3-4,6-13,16-18,30H,5,14-15H2,1-2H3,(H,28,29)
InChIKeyXWBJCAQETNKAQU-UHFFFAOYSA-N
XLogP4.56
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide (CID 56675765) is 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide is CC(C)OCCCNC(=O)c1cccc(C(O)(c2ccc(Cl)cc2)c2cccnc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide?
The InChIKey is XWBJCAQETNKAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-18(2)31-15-5-14-28-24(29)19-6-3-7-21(16-19)25(30,22-8-4-13-27-17-22)20-9-11-23(26)12-10-20/h3-4,6-13,16-18,30H,5,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide?
3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 438.96 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 56675765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).