1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione

C14H18N2O3 — CID 43447450

IUPAC1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
SMILESCOc1ccc(N)cc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C14H18N2O3/c1-19-12-7-6-11(15)8-10(12)9-16-13(17)4-2-3-5-14(16)18/h6-8H,2-5,9,15H2,1H3
InChIKeyNSUMSBZGDYATKU-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.71
Rot. Bonds3

About 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione

1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione (PubChem CID 43447450) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
PubChem CID43447450
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
SMILESCOc1ccc(N)cc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C14H18N2O3/c1-19-12-7-6-11(15)8-10(12)9-16-13(17)4-2-3-5-14(16)18/h6-8H,2-5,9,15H2,1H3
InChIKeyNSUMSBZGDYATKU-UHFFFAOYSA-N
XLogP1.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-amino-2-methoxyphenyl)methyl]morpholine-3,5-dione
CID 61328540
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
2-[(5-amino-2-methoxyphenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391454
1-[(5-amino-2-methoxyphenyl)methyl]imidazolidin-2-one
CID 61014700
1-(4-amino-2-methoxyphenyl)azepane-2,7-dione
CID 43382567
5-amino-1-[(5-chloro-2-methoxyphenyl)methyl]-3H-indol-2-one
CID 43646691
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
3-(2-azaspiro[3.5]nonan-2-ylmethyl)-4-methoxyaniline
CID 79689222
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361272
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113
1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79823482

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione (CID 43447450) is 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione is COc1ccc(N)cc1CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione?
The InChIKey is NSUMSBZGDYATKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-12-7-6-11(15)8-10(12)9-16-13(17)4-2-3-5-14(16)18/h6-8H,2-5,9,15H2,1H3.
What are the key properties of 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione?
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione has a molecular weight of 262.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione is sourced from PubChem (CID 43447450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).