1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

C15H21N3O3 — CID 68592542

IUPAC1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCOc1cc(N2CC3CN(C(C)=O)CC(C2)O3)ccc1N
InChIInChI=1S/C15H21N3O3/c1-10(19)17-6-12-8-18(9-13(7-17)21-12)11-3-4-14(16)15(5-11)20-2/h3-5,12-13H,6-9,16H2,1-2H3
InChIKeyZSNIMRCHNCNSDC-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.71
Rot. Bonds2

About 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 68592542) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID68592542
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCOc1cc(N2CC3CN(C(C)=O)CC(C2)O3)ccc1N
InChIInChI=1S/C15H21N3O3/c1-10(19)17-6-12-8-18(9-13(7-17)21-12)11-3-4-14(16)15(5-11)20-2/h3-5,12-13H,6-9,16H2,1-2H3
InChIKeyZSNIMRCHNCNSDC-UHFFFAOYSA-N
XLogP0.71
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
CID 89070017
2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
CID 59291126
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 68593370
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
4-(2,2-dimethylmorpholin-4-yl)-2-methoxyaniline
CID 63669991
(3-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66393989
1-(4-amino-3-methoxyphenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465021
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 135305096
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 68592542) is 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is COc1cc(N2CC3CN(C(C)=O)CC(C2)O3)ccc1N.
What is the InChIKey of 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is ZSNIMRCHNCNSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(19)17-6-12-8-18(9-13(7-17)21-12)11-3-4-14(16)15(5-11)20-2/h3-5,12-13H,6-9,16H2,1-2H3.
What are the key properties of 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 68592542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).