[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate

C25H33FN2O4 — CID 68820337

IUPAC[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(CCCc2ccc(F)cc2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33FN2O4/c1-25(2,3)32-24(30)28(6)22(12-7-9-18-13-15-20(26)16-14-18)19-10-8-11-21(17-19)31-23(29)27(4)5/h8,10-11,13-17,22H,7,9,12H2,1-6H3
InChIKeyKWZXSNCPKCLIDQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.82
Rot. Bonds7

About [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate

[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate (PubChem CID 68820337) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate
PubChem CID68820337
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(CCCc2ccc(F)cc2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33FN2O4/c1-25(2,3)32-24(30)28(6)22(12-7-9-18-13-15-20(26)16-14-18)19-10-8-11-21(17-19)31-23(29)27(4)5/h8,10-11,13-17,22H,7,9,12H2,1-6H3
InChIKeyKWZXSNCPKCLIDQ-UHFFFAOYSA-N
XLogP5.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate (CID 68820337) is [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc(C(CCCc2ccc(F)cc2)N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is KWZXSNCPKCLIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-25(2,3)32-24(30)28(6)22(12-7-9-18-13-15-20(26)16-14-18)19-10-8-11-21(17-19)31-23(29)27(4)5/h8,10-11,13-17,22H,7,9,12H2,1-6H3.
What are the key properties of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate?
[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 444.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 68820337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).