tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate

C25H33Cl2N3O4 — CID 162379696

IUPACtert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN(CC(O)c1cccnc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H33Cl2N3O4/c1-25(2,3)34-24(33)29-12-5-4-6-13-30(17-22(31)19-8-7-11-28-16-19)23(32)15-18-9-10-20(26)21(27)14-18/h7-11,14,16,22,31H,4-6,12-13,15,17H2,1-3H3,(H,29,33)
InChIKeyKRNGTKUXJJZEOG-UHFFFAOYSA-N
MW510.46 g/mol
LogP5.19
Rot. Bonds11

About tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate

tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate (PubChem CID 162379696) has the molecular formula C25H33Cl2N3O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate
PubChem CID162379696
Molecular FormulaC25H33Cl2N3O4
Molecular Weight510.46 g/mol
Exact Mass509.18
IUPAC Nametert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN(CC(O)c1cccnc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H33Cl2N3O4/c1-25(2,3)34-24(33)29-12-5-4-6-13-30(17-22(31)19-8-7-11-28-16-19)23(32)15-18-9-10-20(26)21(27)14-18/h7-11,14,16,22,31H,4-6,12-13,15,17H2,1-3H3,(H,29,33)
InChIKeyKRNGTKUXJJZEOG-UHFFFAOYSA-N
XLogP5.19
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate (CID 162379696) is tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN(CC(O)c1cccnc1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate?
The InChIKey is KRNGTKUXJJZEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4/c1-25(2,3)34-24(33)29-12-5-4-6-13-30(17-22(31)19-8-7-11-28-16-19)23(32)15-18-9-10-20(26)21(27)14-18/h7-11,14,16,22,31H,4-6,12-13,15,17H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate?
tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate has a molecular weight of 510.46 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(3,4-dichlorophenyl)acetyl]-(2-hydroxy-2-pyridin-3-ylethyl)amino]pentyl]carbamate is sourced from PubChem (CID 162379696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).