3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one

C15H23N3O2 — CID 82153341

IUPAC3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCNCC2)cc1N
InChIInChI=1S/C15H23N3O2/c1-20-14-5-3-12(11-13(14)16)4-6-15(19)18-9-2-7-17-8-10-18/h3,5,11,17H,2,4,6-10,16H2,1H3
InChIKeyNVXZAAOLLMUQKY-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.03
Rot. Bonds4

About 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one

3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one (PubChem CID 82153341) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
PubChem CID82153341
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCNCC2)cc1N
InChIInChI=1S/C15H23N3O2/c1-20-14-5-3-12(11-13(14)16)4-6-15(19)18-9-2-7-17-8-10-18/h3,5,11,17H,2,4,6-10,16H2,1H3
InChIKeyNVXZAAOLLMUQKY-UHFFFAOYSA-N
XLogP1.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 115341158
2-(4-amino-3-methoxyphenyl)-1-piperazin-1-ylethanone
CID 141462350
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(3-amino-4-methoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071342
3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one (CID 82153341) is 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one is COc1ccc(CCC(=O)N2CCCNCC2)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The InChIKey is NVXZAAOLLMUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-20-14-5-3-12(11-13(14)16)4-6-15(19)18-9-2-7-17-8-10-18/h3,5,11,17H,2,4,6-10,16H2,1H3.
What are the key properties of 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 82153341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).