[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone

C15H22N2O4 — CID 63308508

IUPAC[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(CCO)CC2)c(O)c1
InChIInChI=1S/C15H22N2O4/c1-21-12-3-4-13(14(19)11-12)15(20)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18-19H,2,5-10H2,1H3
InChIKeyWXRDPKXEXAFMJJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.54
Rot. Bonds4

About [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone (PubChem CID 63308508) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
PubChem CID63308508
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(CCO)CC2)c(O)c1
InChIInChI=1S/C15H22N2O4/c1-21-12-3-4-13(14(19)11-12)15(20)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18-19H,2,5-10H2,1H3
InChIKeyWXRDPKXEXAFMJJ-UHFFFAOYSA-N
XLogP0.54
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 134701383
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2-hydroxy-5-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 60712175
(2-hydroxy-4-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801480
(2-hydroxy-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404889
(2-hydroxy-4-methoxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63619887
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
(4-ethyl-4-methylpiperidin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 62728608

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone (CID 63308508) is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(CCO)CC2)c(O)c1.
What is the InChIKey of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is WXRDPKXEXAFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-12-3-4-13(14(19)11-12)15(20)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18-19H,2,5-10H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 294.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 63308508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).