1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

C14H21N3O3 — CID 68593370

IUPAC1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC(O)C2)ccc1N
InChIInChI=1S/C14H21N3O3/c1-10(18)16-5-6-17(9-12(19)8-16)11-3-4-13(15)14(7-11)20-2/h3-4,7,12,19H,5-6,8-9,15H2,1-2H3
InChIKeyDWZJRDNRDZWIAI-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.31
Rot. Bonds2

About 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 68593370) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID68593370
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC(O)C2)ccc1N
InChIInChI=1S/C14H21N3O3/c1-10(18)16-5-6-17(9-12(19)8-16)11-3-4-13(15)14(7-11)20-2/h3-4,7,12,19H,5-6,8-9,15H2,1-2H3
InChIKeyDWZJRDNRDZWIAI-UHFFFAOYSA-N
XLogP0.31
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 68592542
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
4-(4-ethyl-3-methylpiperazin-1-yl)-2-methoxyaniline
CID 63677784

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 68593370) is 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC(O)C2)ccc1N.
What is the InChIKey of 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is DWZJRDNRDZWIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(18)16-5-6-17(9-12(19)8-16)11-3-4-13(15)14(7-11)20-2/h3-4,7,12,19H,5-6,8-9,15H2,1-2H3.
What are the key properties of 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 68593370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).