1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide

C68H92Br2N6O10S — CID 160576915

IUPAC1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide
SMILESBrc1ccc(OC2CC(N3CCCCC3)C2)cc1.NC(=O)C1CCN(C(=O)c2ccc(OC3CC(N4CCCCC4)C3)cc2)CC1.O=C(O)c1ccc(OC2CC(N3CCCCC3)C2)cc1.O=S(=O)(OC1CC(N2CCCCC2)C1)c1ccc(Br)cc1
InChIInChI=1S/C22H31N3O3.C16H21NO3.C15H20BrNO3S.C15H20BrNO/c23-21(26)16-8-12-25(13-9-16)22(27)17-4-6-19(7-5-17)28-20-14-18(15-20)24-10-2-1-3-11-24;18-16(19)12-4-6-14(7-5-12)20-15-10-13(11-15)17-8-2-1-3-9-17;16-12-4-6-15(7-5-12)21(18,19)20-14-10-13(11-14)17-8-2-1-3-9-17;16-12-4-6-14(7-5-12)18-15-10-13(11-15)17-8-2-1-3-9-17/h4-7,16,18,20H,1-3,8-15H2,(H2,23,26);4-7,13,15H,1-3,8-11H2,(H,18,19);4-7,13-14H,1-3,8-11H2;4-7,13,15H,1-3,8-11H2
InChIKeyRBGQQAABRCYKOD-UHFFFAOYSA-N
MW1345.39 g/mol
LogP12.22
Rot. Bonds16

About 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide

1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide (PubChem CID 160576915) has the molecular formula C68H92Br2N6O10S and a molecular weight of 1345.39 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide
PubChem CID160576915
Molecular FormulaC68H92Br2N6O10S
Molecular Weight1345.39 g/mol
Exact Mass1342.50
IUPAC Name1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide
SMILESBrc1ccc(OC2CC(N3CCCCC3)C2)cc1.NC(=O)C1CCN(C(=O)c2ccc(OC3CC(N4CCCCC4)C3)cc2)CC1.O=C(O)c1ccc(OC2CC(N3CCCCC3)C2)cc1.O=S(=O)(OC1CC(N2CCCCC2)C1)c1ccc(Br)cc1
InChIInChI=1S/C22H31N3O3.C16H21NO3.C15H20BrNO3S.C15H20BrNO/c23-21(26)16-8-12-25(13-9-16)22(27)17-4-6-19(7-5-17)28-20-14-18(15-20)24-10-2-1-3-11-24;18-16(19)12-4-6-14(7-5-12)20-15-10-13(11-15)17-8-2-1-3-9-17;16-12-4-6-15(7-5-12)21(18,19)20-14-10-13(11-14)17-8-2-1-3-9-17;16-12-4-6-14(7-5-12)18-15-10-13(11-15)17-8-2-1-3-9-17/h4-7,16,18,20H,1-3,8-15H2,(H2,23,26);4-7,13,15H,1-3,8-11H2,(H,18,19);4-7,13-14H,1-3,8-11H2;4-7,13,15H,1-3,8-11H2
InChIKeyRBGQQAABRCYKOD-UHFFFAOYSA-N
XLogP12.22
TPSA184.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.39
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide (CID 160576915) is 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide is Brc1ccc(OC2CC(N3CCCCC3)C2)cc1.NC(=O)C1CCN(C(=O)c2ccc(OC3CC(N4CCCCC4)C3)cc2)CC1.O=C(O)c1ccc(OC2CC(N3CCCCC3)C2)cc1.O=S(=O)(OC1CC(N2CCCCC2)C1)c1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide?
The InChIKey is RBGQQAABRCYKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C16H21NO3.C15H20BrNO3S.C15H20BrNO/c23-21(26)16-8-12-25(13-9-16)22(27)17-4-6-19(7-5-17)28-20-14-18(15-20)24-10-2-1-3-11-24;18-16(19)12-4-6-14(7-5-12)20-15-10-13(11-15)17-8-2-1-3-9-17;16-12-4-6-15(7-5-12)21(18,19)20-14-10-13(11-14)17-8-2-1-3-9-17;16-12-4-6-14(7-5-12)18-15-10-13(11-15)17-8-2-1-3-9-17/h4-7,16,18,20H,1-3,8-15H2,(H2,23,26);4-7,13,15H,1-3,8-11H2,(H,18,19);4-7,13-14H,1-3,8-11H2;4-7,13,15H,1-3,8-11H2.
What are the key properties of 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide?
1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide has a molecular weight of 1345.39 g/mol, XLogP of 12.22, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)cyclobutyl]piperidine;(3-piperidin-1-ylcyclobutyl) 4-bromobenzenesulfonate;4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid;1-[4-(3-piperidin-1-ylcyclobutyl)oxybenzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 160576915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).