4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile

C25H26N2O2 — CID 86672547

IUPAC4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
SMILESCc1cc(C2CCC2)c(C=O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H26N2O2/c1-17-13-24(21-3-2-4-21)22(16-28)14-23(17)25(29)27-11-9-20(10-12-27)19-7-5-18(15-26)6-8-19/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3
InChIKeySERVZOOYMJECNL-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.97
Rot. Bonds4

About 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile

4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile (PubChem CID 86672547) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
PubChem CID86672547
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
SMILESCc1cc(C2CCC2)c(C=O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H26N2O2/c1-17-13-24(21-3-2-4-21)22(16-28)14-23(17)25(29)27-11-9-20(10-12-27)19-7-5-18(15-26)6-8-19/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3
InChIKeySERVZOOYMJECNL-UHFFFAOYSA-N
XLogP4.97
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
CID 158788228
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
CID 159745167
4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
4-[1-[4-(3-aminocyclobutyl)-2-methyl-5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 155312943
4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139558157
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
N-amino-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-diethylphenyl]formamide
CID 175281300
2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile (CID 86672547) is 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile is Cc1cc(C2CCC2)c(C=O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile?
The InChIKey is SERVZOOYMJECNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-17-13-24(21-3-2-4-21)22(16-28)14-23(17)25(29)27-11-9-20(10-12-27)19-7-5-18(15-26)6-8-19/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3.
What are the key properties of 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile?
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile has a molecular weight of 386.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile is sourced from PubChem (CID 86672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).