4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H26Cl2N4O2 — CID 55720933

IUPAC4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)C3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C25H26Cl2N4O2/c26-22-9-6-19(15-23(22)27)24(32)31-10-1-3-20(17-31)25(33)30-12-2-11-29(13-14-30)21-7-4-18(16-28)5-8-21/h4-9,15,20H,1-3,10-14,17H2
InChIKeyACHVVMGCTGXNFA-UHFFFAOYSA-N
MW485.42 g/mol
LogP4.46
Rot. Bonds3

About 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720933) has the molecular formula C25H26Cl2N4O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720933
Molecular FormulaC25H26Cl2N4O2
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)C3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C25H26Cl2N4O2/c26-22-9-6-19(15-23(22)27)24(32)31-10-1-3-20(17-31)25(33)30-12-2-11-29(13-14-30)21-7-4-18(16-28)5-8-21/h4-9,15,20H,1-3,10-14,17H2
InChIKeyACHVVMGCTGXNFA-UHFFFAOYSA-N
XLogP4.46
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

[1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55632984
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55633559
4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715816
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60589629
tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 55634686
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55976108
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 55633097

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720933) is 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)C3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ACHVVMGCTGXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2/c26-22-9-6-19(15-23(22)27)24(32)31-10-1-3-20(17-31)25(33)30-12-2-11-29(13-14-30)21-7-4-18(16-28)5-8-21/h4-9,15,20H,1-3,10-14,17H2.
What are the key properties of 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 485.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).