2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate

C72H87Br3Cl2N6O10 — CID 163947554

IUPAC2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)C(Br)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C(Oc1cc(Br)c(Cl)cc1NCC1CN(C(c2ccccc2)c2ccccc2)C1)C1CCN(C(=O)OC(C)(C)C)CC1.Oc1cc(Br)c(Cl)cc1NCC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H43BrClN3O5.C23H22BrClN2O.C13H22BrNO4/c1-36(2,3)46-35(43)40-17-15-27(16-18-40)33(34(42)44-4)45-31-19-28(37)29(38)20-30(31)39-21-24-22-41(23-24)32(25-11-7-5-8-12-25)26-13-9-6-10-14-26;24-19-11-22(28)21(12-20(19)25)26-13-16-14-27(15-16)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-13(2,3)19-12(17)15-7-5-9(6-8-15)10(14)11(16)18-4/h5-14,19-20,24,27,32-33,39H,15-18,21-23H2,1-4H3;1-12,16,23,26,28H,13-15H2;9-10H,5-8H2,1-4H3
InChIKeyRWLUAPSPNPFGHC-UHFFFAOYSA-N
MW1507.14 g/mol
LogP16.31
Rot. Bonds18

About 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate

2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 163947554) has the molecular formula C72H87Br3Cl2N6O10 and a molecular weight of 1507.14 g/mol. Its IUPAC name is 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID163947554
Molecular FormulaC72H87Br3Cl2N6O10
Molecular Weight1507.14 g/mol
Exact Mass1502.34
IUPAC Name2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)C(Br)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C(Oc1cc(Br)c(Cl)cc1NCC1CN(C(c2ccccc2)c2ccccc2)C1)C1CCN(C(=O)OC(C)(C)C)CC1.Oc1cc(Br)c(Cl)cc1NCC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H43BrClN3O5.C23H22BrClN2O.C13H22BrNO4/c1-36(2,3)46-35(43)40-17-15-27(16-18-40)33(34(42)44-4)45-31-19-28(37)29(38)20-30(31)39-21-24-22-41(23-24)32(25-11-7-5-8-12-25)26-13-9-6-10-14-26;24-19-11-22(28)21(12-20(19)25)26-13-16-14-27(15-16)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-13(2,3)19-12(17)15-7-5-9(6-8-15)10(14)11(16)18-4/h5-14,19-20,24,27,32-33,39H,15-18,21-23H2,1-4H3;1-12,16,23,26,28H,13-15H2;9-10H,5-8H2,1-4H3
InChIKeyRWLUAPSPNPFGHC-UHFFFAOYSA-N
XLogP16.31
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.14
LogP ≤ 516.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate (CID 163947554) is 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate is COC(=O)C(Br)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C(Oc1cc(Br)c(Cl)cc1NCC1CN(C(c2ccccc2)c2ccccc2)C1)C1CCN(C(=O)OC(C)(C)C)CC1.Oc1cc(Br)c(Cl)cc1NCC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is RWLUAPSPNPFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43BrClN3O5.C23H22BrClN2O.C13H22BrNO4/c1-36(2,3)46-35(43)40-17-15-27(16-18-40)33(34(42)44-4)45-31-19-28(37)29(38)20-30(31)39-21-24-22-41(23-24)32(25-11-7-5-8-12-25)26-13-9-6-10-14-26;24-19-11-22(28)21(12-20(19)25)26-13-16-14-27(15-16)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-13(2,3)19-12(17)15-7-5-9(6-8-15)10(14)11(16)18-4/h5-14,19-20,24,27,32-33,39H,15-18,21-23H2,1-4H3;1-12,16,23,26,28H,13-15H2;9-10H,5-8H2,1-4H3.
What are the key properties of 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 1507.14 g/mol, XLogP of 16.31, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 163947554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).