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

C22H35N3O4 — CID 45159094

IUPACN,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccc(OC)cc2)C(=O)CN(C(C)C)C1
InChIInChI=1S/C22H35N3O4/c1-6-23(7-2)22(27)16-29-20-13-24(17(3)4)15-21(26)25(14-20)12-18-8-10-19(28-5)11-9-18/h8-11,17,20H,6-7,12-16H2,1-5H3
InChIKeyFTCQCGSAIYBRTM-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.00
Rot. Bonds9

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

N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 45159094) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID45159094
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC NameN,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccc(OC)cc2)C(=O)CN(C(C)C)C1
InChIInChI=1S/C22H35N3O4/c1-6-23(7-2)22(27)16-29-20-13-24(17(3)4)15-21(26)25(14-20)12-18-8-10-19(28-5)11-9-18/h8-11,17,20H,6-7,12-16H2,1-5H3
InChIKeyFTCQCGSAIYBRTM-UHFFFAOYSA-N
XLogP2.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 45163072
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
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-[[(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
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
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
N,N-diethyl-2-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
2-[[(6R)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147318
2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147317

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide (CID 45159094) is N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)COC1CN(Cc2ccc(OC)cc2)C(=O)CN(C(C)C)C1.
What is the InChIKey of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is FTCQCGSAIYBRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-6-23(7-2)22(27)16-29-20-13-24(17(3)4)15-21(26)25(14-20)12-18-8-10-19(28-5)11-9-18/h8-11,17,20H,6-7,12-16H2,1-5H3.
What are the key properties of N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 405.54 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 45159094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).