N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

C53H54N3O7- — CID 20614682

IUPACN-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESCCCCC(NC(=O)COc1ccc(C(/N=C(\[O-])OCC2c3ccccc3-c3ccccc32)c2ccc(OC)cc2OC)cc1)C(=O)NC(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C53H55N3O7/c1-6-7-16-47(52(58)55-50(36-21-17-34(2)18-22-36)37-23-19-35(3)20-24-37)54-49(57)33-62-39-27-25-38(26-28-39)51(45-30-29-40(60-4)31-48(45)61-5)56-53(59)63-32-46-43-14-10-8-12-41(43)42-13-9-11-15-44(42)46/h8-15,17-31,46-47,50-51H,6-7,16,32-33H2,1-5H3,(H,54,57)(H,55,58)(H,56,59)/p-1
InChIKeyXJJMUYDFSSPQLE-UHFFFAOYSA-M
MW845.03 g/mol
LogP8.92
Rot. Bonds18

About N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (PubChem CID 20614682) has the molecular formula C53H54N3O7- and a molecular weight of 845.03 g/mol. Its IUPAC name is N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.

Molecular Properties

Compound NameN-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
PubChem CID20614682
Molecular FormulaC53H54N3O7-
Molecular Weight845.03 g/mol
Exact Mass844.40
IUPAC NameN-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESCCCCC(NC(=O)COc1ccc(C(/N=C(\[O-])OCC2c3ccccc3-c3ccccc32)c2ccc(OC)cc2OC)cc1)C(=O)NC(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C53H55N3O7/c1-6-7-16-47(52(58)55-50(36-21-17-34(2)18-22-36)37-23-19-35(3)20-24-37)54-49(57)33-62-39-27-25-38(26-28-39)51(45-30-29-40(60-4)31-48(45)61-5)56-53(59)63-32-46-43-14-10-8-12-41(43)42-13-9-11-15-44(42)46/h8-15,17-31,46-47,50-51H,6-7,16,32-33H2,1-5H3,(H,54,57)(H,55,58)(H,56,59)/p-1
InChIKeyXJJMUYDFSSPQLE-UHFFFAOYSA-M
XLogP8.92
TPSA130.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The IUPAC name of N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (CID 20614682) is N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.
What is the SMILES notation for N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The canonical SMILES for N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is CCCCC(NC(=O)COc1ccc(C(/N=C(\[O-])OCC2c3ccccc3-c3ccccc32)c2ccc(OC)cc2OC)cc1)C(=O)NC(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The InChIKey is XJJMUYDFSSPQLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H55N3O7/c1-6-7-16-47(52(58)55-50(36-21-17-34(2)18-22-36)37-23-19-35(3)20-24-37)54-49(57)33-62-39-27-25-38(26-28-39)51(45-30-29-40(60-4)31-48(45)61-5)56-53(59)63-32-46-43-14-10-8-12-41(43)42-13-9-11-15-44(42)46/h8-15,17-31,46-47,50-51H,6-7,16,32-33H2,1-5H3,(H,54,57)(H,55,58)(H,56,59)/p-1.
What are the key properties of N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate has a molecular weight of 845.03 g/mol, XLogP of 8.92, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is sourced from PubChem (CID 20614682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).