4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile

C23H26ClN3O2 — CID 55715919

IUPAC4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(OCCCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-18-16-21(9-10-22(18)24)29-15-2-4-23(28)27-12-3-11-26(13-14-27)20-7-5-19(17-25)6-8-20/h5-10,16H,2-4,11-15H2,1H3
InChIKeyNEPHGYUUONXGQR-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.42
Rot. Bonds6

About 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715919) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715919
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(OCCCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-18-16-21(9-10-22(18)24)29-15-2-4-23(28)27-12-3-11-26(13-14-27)20-7-5-19(17-25)6-8-20/h5-10,16H,2-4,11-15H2,1H3
InChIKeyNEPHGYUUONXGQR-UHFFFAOYSA-N
XLogP4.42
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.42
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-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 38619089
4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716214
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
CID 134055781
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715919) is 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile is Cc1cc(OCCCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is NEPHGYUUONXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-18-16-21(9-10-22(18)24)29-15-2-4-23(28)27-12-3-11-26(13-14-27)20-7-5-19(17-25)6-8-20/h5-10,16H,2-4,11-15H2,1H3.
What are the key properties of 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 411.93 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).