4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride

C58H68BrClN8O3 — CID 160533319

IUPAC4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride
SMILESCCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1.Cc1cc(C2CCC2)c(C(=O)CBr)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cl.[H]/N=C(/N)CC
InChIInChI=1S/C29H32N4O.C26H27BrN2O2.C3H8N2.ClH/c1-3-28-31-18-27(32-28)26-16-24(19(2)15-25(26)23-5-4-6-23)29(34)33-13-11-22(12-14-33)21-9-7-20(17-30)8-10-21;1-17-13-23(21-3-2-4-21)24(25(30)15-27)14-22(17)26(31)29-11-9-20(10-12-29)19-7-5-18(16-28)6-8-19;1-2-3(4)5;/h7-10,15-16,18,22-23H,3-6,11-14H2,1-2H3,(H,31,32);5-8,13-14,20-21H,2-4,9-12,15H2,1H3;2H2,1H3,(H3,4,5);1H
InChIKeyOLNWZDAPHKIWQE-UHFFFAOYSA-N
MW1040.59 g/mol
LogP12.59
Rot. Bonds11

About 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride

4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride (PubChem CID 160533319) has the molecular formula C58H68BrClN8O3 and a molecular weight of 1040.59 g/mol. Its IUPAC name is 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride.

Molecular Properties

Compound Name4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride
PubChem CID160533319
Molecular FormulaC58H68BrClN8O3
Molecular Weight1040.59 g/mol
Exact Mass1038.43
IUPAC Name4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride
SMILESCCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1.Cc1cc(C2CCC2)c(C(=O)CBr)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cl.[H]/N=C(/N)CC
InChIInChI=1S/C29H32N4O.C26H27BrN2O2.C3H8N2.ClH/c1-3-28-31-18-27(32-28)26-16-24(19(2)15-25(26)23-5-4-6-23)29(34)33-13-11-22(12-14-33)21-9-7-20(17-30)8-10-21;1-17-13-23(21-3-2-4-21)24(25(30)15-27)14-22(17)26(31)29-11-9-20(10-12-29)19-7-5-18(16-28)6-8-19;1-2-3(4)5;/h7-10,15-16,18,22-23H,3-6,11-14H2,1-2H3,(H,31,32);5-8,13-14,20-21H,2-4,9-12,15H2,1H3;2H2,1H3,(H3,4,5);1H
InChIKeyOLNWZDAPHKIWQE-UHFFFAOYSA-N
XLogP12.59
TPSA183.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.59
LogP ≤ 512.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride with MolForge

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Related Compounds

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-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70907839
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
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
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-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
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-[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-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
CID 157289205
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride?
The IUPAC name of 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride (CID 160533319) is 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride.
What is the SMILES notation for 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride?
The canonical SMILES for 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride is CCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1.Cc1cc(C2CCC2)c(C(=O)CBr)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cl.[H]/N=C(/N)CC.
What is the InChIKey of 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride?
The InChIKey is OLNWZDAPHKIWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O.C26H27BrN2O2.C3H8N2.ClH/c1-3-28-31-18-27(32-28)26-16-24(19(2)15-25(26)23-5-4-6-23)29(34)33-13-11-22(12-14-33)21-9-7-20(17-30)8-10-21;1-17-13-23(21-3-2-4-21)24(25(30)15-27)14-22(17)26(31)29-11-9-20(10-12-29)19-7-5-18(16-28)6-8-19;1-2-3(4)5;/h7-10,15-16,18,22-23H,3-6,11-14H2,1-2H3,(H,31,32);5-8,13-14,20-21H,2-4,9-12,15H2,1H3;2H2,1H3,(H3,4,5);1H.
What are the key properties of 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride?
4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride has a molecular weight of 1040.59 g/mol, XLogP of 12.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride is sourced from PubChem (CID 160533319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).