1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone

C21H26N2O4 — CID 72922477

IUPAC1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(Oc2cccc(CN3CCN(C(C)=O)CC(O)C3)c2)cc1
InChIInChI=1S/C21H26N2O4/c1-16(24)23-11-10-22(14-18(25)15-23)13-17-4-3-5-21(12-17)27-20-8-6-19(26-2)7-9-20/h3-9,12,18,25H,10-11,13-15H2,1-2H3
InChIKeyJHMVKDFEBANGCH-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.51
Rot. Bonds5

About 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 72922477) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID72922477
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(Oc2cccc(CN3CCN(C(C)=O)CC(O)C3)c2)cc1
InChIInChI=1S/C21H26N2O4/c1-16(24)23-11-10-22(14-18(25)15-23)13-17-4-3-5-21(12-17)27-20-8-6-19(26-2)7-9-20/h3-9,12,18,25H,10-11,13-15H2,1-2H3
InChIKeyJHMVKDFEBANGCH-UHFFFAOYSA-N
XLogP2.51
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 11071091
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 125020112
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
1-[3-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262100

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 72922477) is 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(Oc2cccc(CN3CCN(C(C)=O)CC(O)C3)c2)cc1.
What is the InChIKey of 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JHMVKDFEBANGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-16(24)23-11-10-22(14-18(25)15-23)13-17-4-3-5-21(12-17)27-20-8-6-19(26-2)7-9-20/h3-9,12,18,25H,10-11,13-15H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 370.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72922477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).