5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate

C54H70N8O7 — CID 161317526

IUPAC5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate
SMILESCCc1cc(C2CCC2)c(C(=O)NN)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.CCc1cc(C2CCC2)c(C(=O)OC)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.CO.NN.O
InChIInChI=1S/C27H30N2O3.C26H30N4O2.CH4O.H4N2.H2O/c1-3-19-15-23(22-5-4-6-22)25(27(31)32-2)16-24(19)26(30)29-13-11-21(12-14-29)20-9-7-18(17-28)8-10-20;1-2-18-14-22(21-4-3-5-21)24(25(31)29-28)15-23(18)26(32)30-12-10-20(11-13-30)19-8-6-17(16-27)7-9-19;2*1-2;/h7-10,15-16,21-22H,3-6,11-14H2,1-2H3;6-9,14-15,20-21H,2-5,10-13,28H2,1H3,(H,29,31);2H,1H3;1-2H2;1H2
InChIKeySZCHBFSKJPOFMZ-UHFFFAOYSA-N
MW943.20 g/mol
LogP6.81
Rot. Bonds10

About 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate (PubChem CID 161317526) has the molecular formula C54H70N8O7 and a molecular weight of 943.20 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate
PubChem CID161317526
Molecular FormulaC54H70N8O7
Molecular Weight943.20 g/mol
Exact Mass942.54
IUPAC Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate
SMILESCCc1cc(C2CCC2)c(C(=O)NN)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.CCc1cc(C2CCC2)c(C(=O)OC)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.CO.NN.O
InChIInChI=1S/C27H30N2O3.C26H30N4O2.CH4O.H4N2.H2O/c1-3-19-15-23(22-5-4-6-22)25(27(31)32-2)16-24(19)26(30)29-13-11-21(12-14-29)20-9-7-18(17-28)8-10-20;1-2-18-14-22(21-4-3-5-21)24(25(31)29-28)15-23(18)26(32)30-12-10-20(11-13-30)19-8-6-17(16-27)7-9-19;2*1-2;/h7-10,15-16,21-22H,3-6,11-14H2,1-2H3;6-9,14-15,20-21H,2-5,10-13,28H2,1H3,(H,29,31);2H,1H3;1-2H2;1H2
InChIKeySZCHBFSKJPOFMZ-UHFFFAOYSA-N
XLogP6.81
TPSA273.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.20
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate with MolForge

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Related Compounds

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
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
methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
CID 175395318
4-[1-(2,4-diethylbenzoyl)piperidin-4-yl]benzonitrile;formohydrazide
CID 175281301
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
N-amino-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-diethylphenyl]formamide
CID 175281300
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
CID 158921355
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-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile
CID 174712624

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate?
The IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate (CID 161317526) is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate.
What is the SMILES notation for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate?
The canonical SMILES for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate is CCc1cc(C2CCC2)c(C(=O)NN)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.CCc1cc(C2CCC2)c(C(=O)OC)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.CO.NN.O.
What is the InChIKey of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate?
The InChIKey is SZCHBFSKJPOFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3.C26H30N4O2.CH4O.H4N2.H2O/c1-3-19-15-23(22-5-4-6-22)25(27(31)32-2)16-24(19)26(30)29-13-11-21(12-14-29)20-9-7-18(17-28)8-10-20;1-2-18-14-22(21-4-3-5-21)24(25(31)29-28)15-23(18)26(32)30-12-10-20(11-13-30)19-8-6-17(16-27)7-9-19;2*1-2;/h7-10,15-16,21-22H,3-6,11-14H2,1-2H3;6-9,14-15,20-21H,2-5,10-13,28H2,1H3,(H,29,31);2H,1H3;1-2H2;1H2.
What are the key properties of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate?
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate has a molecular weight of 943.20 g/mol, XLogP of 6.81, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate is sourced from PubChem (CID 161317526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).