1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one

C26H30N2O3 — CID 55918821

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
SMILESCOc1ccc(N2CCCN(C(=O)CCCOc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H30N2O3/c1-30-23-14-12-22(13-15-23)27-16-6-17-28(19-18-27)26(29)11-5-20-31-25-10-4-8-21-7-2-3-9-24(21)25/h2-4,7-10,12-15H,5-6,11,16-20H2,1H3
InChIKeyZUNQUCQUKJNOAK-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.75
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one (PubChem CID 55918821) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
PubChem CID55918821
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
SMILESCOc1ccc(N2CCCN(C(=O)CCCOc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H30N2O3/c1-30-23-14-12-22(13-15-23)27-16-6-17-28(19-18-27)26(29)11-5-20-31-25-10-4-8-21-7-2-3-9-24(21)25/h2-4,7-10,12-15H,5-6,11,16-20H2,1H3
InChIKeyZUNQUCQUKJNOAK-UHFFFAOYSA-N
XLogP4.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716214
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]propan-1-one
CID 112823833
10-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 55918166
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918427
4-naphthalen-1-yloxy-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55713085
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918533
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one (CID 55918821) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one is COc1ccc(N2CCCN(C(=O)CCCOc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one?
The InChIKey is ZUNQUCQUKJNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-30-23-14-12-22(13-15-23)27-16-6-17-28(19-18-27)26(29)11-5-20-31-25-10-4-8-21-7-2-3-9-24(21)25/h2-4,7-10,12-15H,5-6,11,16-20H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one has a molecular weight of 418.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one is sourced from PubChem (CID 55918821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).