4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile

C26H27N3O2 — CID 55716214

IUPAC4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCCOc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H27N3O2/c27-20-21-11-13-23(14-12-21)28-15-5-16-29(18-17-28)26(30)10-4-19-31-25-9-3-7-22-6-1-2-8-24(22)25/h1-3,6-9,11-14H,4-5,10,15-19H2
InChIKeyHHQMQHVJPRDFBU-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.61
Rot. Bonds6

About 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716214) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716214
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCCOc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H27N3O2/c27-20-21-11-13-23(14-12-21)28-15-5-16-29(18-17-28)26(30)10-4-19-31-25-9-3-7-22-6-1-2-8-24(22)25/h1-3,6-9,11-14H,4-5,10,15-19H2
InChIKeyHHQMQHVJPRDFBU-UHFFFAOYSA-N
XLogP4.61
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 55918821
4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715919
4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715944
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721040
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
1-[4-(2-aminoacetyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-1-one
CID 4740302
1-(3-aminopiperidin-1-yl)-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119381622

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile (CID 55716214) is 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)CCCOc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HHQMQHVJPRDFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c27-20-21-11-13-23(14-12-21)28-15-5-16-29(18-17-28)26(30)10-4-19-31-25-9-3-7-22-6-1-2-8-24(22)25/h1-3,6-9,11-14H,4-5,10,15-19H2.
What are the key properties of 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 413.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).