3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol

C68H73Cl4N5O5 — CID 90909531

IUPAC3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(COc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)N=[N+]=[N-])cc1.Cc1ccc(OCC(O)COc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C34H36Cl2N4O2.C34H37Cl2NO3/c1-25-5-17-32(18-6-25)41-23-31(38-39-37)24-42-33-19-7-26(8-20-33)4-3-21-40(2)22-34(27-9-13-29(35)14-10-27)28-11-15-30(36)16-12-28;1-25-5-17-32(18-6-25)39-23-31(38)24-40-33-19-7-26(8-20-33)4-3-21-37(2)22-34(27-9-13-29(35)14-10-27)28-11-15-30(36)16-12-28/h5-20,31,34H,3-4,21-24H2,1-2H3;5-20,31,34,38H,3-4,21-24H2,1-2H3
InChIKeyKHFKEMDDMFUWOQ-UHFFFAOYSA-N
MW1182.17 g/mol
LogP16.95
Rot. Bonds29

About 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol

3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 90909531) has the molecular formula C68H73Cl4N5O5 and a molecular weight of 1182.17 g/mol. Its IUPAC name is 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol
PubChem CID90909531
Molecular FormulaC68H73Cl4N5O5
Molecular Weight1182.17 g/mol
Exact Mass1179.44
IUPAC Name3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(COc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)N=[N+]=[N-])cc1.Cc1ccc(OCC(O)COc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C34H36Cl2N4O2.C34H37Cl2NO3/c1-25-5-17-32(18-6-25)41-23-31(38-39-37)24-42-33-19-7-26(8-20-33)4-3-21-40(2)22-34(27-9-13-29(35)14-10-27)28-11-15-30(36)16-12-28;1-25-5-17-32(18-6-25)39-23-31(38)24-40-33-19-7-26(8-20-33)4-3-21-37(2)22-34(27-9-13-29(35)14-10-27)28-11-15-30(36)16-12-28/h5-20,31,34H,3-4,21-24H2,1-2H3;5-20,31,34,38H,3-4,21-24H2,1-2H3
InChIKeyKHFKEMDDMFUWOQ-UHFFFAOYSA-N
XLogP16.95
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.17
LogP ≤ 516.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol (CID 90909531) is 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(COc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)N=[N+]=[N-])cc1.Cc1ccc(OCC(O)COc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is KHFKEMDDMFUWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N4O2.C34H37Cl2NO3/c1-25-5-17-32(18-6-25)41-23-31(38-39-37)24-42-33-19-7-26(8-20-33)4-3-21-40(2)22-34(27-9-13-29(35)14-10-27)28-11-15-30(36)16-12-28;1-25-5-17-32(18-6-25)39-23-31(38)24-40-33-19-7-26(8-20-33)4-3-21-37(2)22-34(27-9-13-29(35)14-10-27)28-11-15-30(36)16-12-28/h5-20,31,34H,3-4,21-24H2,1-2H3;5-20,31,34,38H,3-4,21-24H2,1-2H3.
What are the key properties of 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol?
3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 1182.17 g/mol, XLogP of 16.95, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 90909531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).