N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide

C26H35N3O4 — CID 45164021

IUPACN,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccc(O)cc2)CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C26H35N3O4/c1-3-28(4-2)26(32)20-33-24-17-27(16-22-10-12-23(30)13-11-22)19-25(31)29(18-24)15-14-21-8-6-5-7-9-21/h5-13,24,30H,3-4,14-20H2,1-2H3
InChIKeyUZJJRGJHBRSNLT-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.53
Rot. Bonds10

About N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 45164021) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID45164021
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccc(O)cc2)CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C26H35N3O4/c1-3-28(4-2)26(32)20-33-24-17-27(16-22-10-12-23(30)13-11-22)19-25(31)29(18-24)15-14-21-8-6-5-7-9-21/h5-13,24,30H,3-4,14-20H2,1-2H3
InChIKeyUZJJRGJHBRSNLT-UHFFFAOYSA-N
XLogP2.53
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide (CID 45164021) is N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)COC1CN(Cc2ccc(O)cc2)CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is UZJJRGJHBRSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-3-28(4-2)26(32)20-33-24-17-27(16-22-10-12-23(30)13-11-22)19-25(31)29(18-24)15-14-21-8-6-5-7-9-21/h5-13,24,30H,3-4,14-20H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 453.58 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-[(4-hydroxyphenyl)methyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 45164021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).