N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide

C25H35N3O5 — CID 45163292

IUPACN,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccc(C)o2)CC(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C25H35N3O5/c1-5-27(6-2)25(30)18-32-23-15-26(14-22-10-7-19(3)33-22)17-24(29)28(16-23)13-20-8-11-21(31-4)12-9-20/h7-12,23H,5-6,13-18H2,1-4H3
InChIKeyWYGYEAMDMUXSGB-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.69
Rot. Bonds10

About N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 45163292) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID45163292
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC NameN,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccc(C)o2)CC(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C25H35N3O5/c1-5-27(6-2)25(30)18-32-23-15-26(14-22-10-7-19(3)33-22)17-24(29)28(16-23)13-20-8-11-21(31-4)12-9-20/h7-12,23H,5-6,13-18H2,1-4H3
InChIKeyWYGYEAMDMUXSGB-UHFFFAOYSA-N
XLogP2.69
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[[(6R)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228343
N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228345
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
CID 45159094
N,N-diethyl-2-[[(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26225891
2-[[4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 45163072
N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 98307089
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 45162598
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 125159596
N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138923
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163636
4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160969

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide (CID 45163292) is N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)COC1CN(Cc2ccc(C)o2)CC(=O)N(Cc2ccc(OC)cc2)C1.
What is the InChIKey of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is WYGYEAMDMUXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-5-27(6-2)25(30)18-32-23-15-26(14-22-10-7-19(3)33-22)17-24(29)28(16-23)13-20-8-11-21(31-4)12-9-20/h7-12,23H,5-6,13-18H2,1-4H3.
What are the key properties of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 457.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 45163292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).